Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cl.CC1CC(CC(C)(C)N1C)OC(=O)C(O)c1ccccc1
MolClass #155039
VWENUKHWZBZSLW-UHFFFAOYSA-N
- Cl.Cl.CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O
MolClass #155040
FOGDPGQSHLLYIK-UHFFFAOYSA-N
- OCC1OC(C(O)C(O)C1O)c1c(O)cc(O)c2C(=O)C=C(Oc12)c1ccc(O)cc1
MolClass #155041
SGEWCQFRYRRZDC-UHFFFAOYSA-N
- [Na+].[Na+].[O-]P(O)(=O)C(C)(O)P([O-])(O)=O
MolClass #155042
GWBBVOVXJZATQQ-UHFFFAOYSA-L
- CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
MolClass #155043
WJOHZNCJWYWUJD-UHFFFAOYSA-N
- CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CCl
MolClass #155044
MUQNGPZZQDCDFT-UHFFFAOYSA-N
- O=C1OC23CC(C=CC2=C1)N1CCCCC13
MolClass #155045
SWZMSZQQJRKFBP-UHFFFAOYSA-N
- [ClH-].CC=C1C[N+]2(C)CCC34C2CC1C(C=O)=C3Nc1ccccc14
MolClass #155046
MZSDAHNYIALGBE-UHFFFAOYSA-O
- Cl.CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
MolClass #155047
PLGQWYOULXPJRE-UHFFFAOYSA-N
- CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1COC(=O)C=1
MolClass #155048
QBILRDAMJUPXCX-UHFFFAOYSA-N
- [O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
MolClass #155049
XXZSQOVSEBAPGS-UHFFFAOYSA-L
- CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1.OC(=O)C=CC(O)=O
MolClass #155050
VMDFASMUILANOL-UHFFFAOYSA-N
- CCNC1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
MolClass #155051
HCRKCZRJWPKOAR-UHFFFAOYSA-N
- [O-][N+](O)=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
MolClass #155052
ZHPWRQIPPNZNML-UHFFFAOYSA-N
- Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc21
MolClass #155053
FYBXRCFPOTXTJF-UHFFFAOYSA-N
- [ClH-].O.CON=C(C(=O)NC1C2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C(O)=O)c1csc(N)n1
MolClass #155054
KGBRNIPQARGHFN-UHFFFAOYSA-O
- CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
MolClass #155055
WWYNJERNGUHSAO-UHFFFAOYSA-N
- Nc1scc(n1)C(=NOCC(O)=O)C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O
MolClass #155056
OKBVVJOGVLARMR-UHFFFAOYSA-N
- NCc1ccccc1CC(=O)NC1C2SCC(CSc3nnnn3CC(O)=O)=C(N2C1=O)C(O)=O
MolClass #155057
SLAYUXIURFNXPG-UHFFFAOYSA-N
- COC1(NC(=O)C2SC(S2)=C(C(N)=O)C(O)=O)C2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O
MolClass #155058
SRZNHPXWXCNNDU-UHFFFAOYSA-N
- Cl.CN(C)CCn1nnnc1SCC1CSC2C(NC(=O)Cc3csc(N)n3)C(=O)N2C=1C(O)=O
MolClass #155059
SVSFIELZISOJDT-UHFFFAOYSA-N
- O.O.O.O.O.[O-]C(=O)C1N2C(SCC=1C[n+]1ccccc1)C(NC(=O)C(=NOC(C)(C)C(O)=O)c1csc(N)n1)C2=O
MolClass #155060
NMVPEQXCMGEDNH-UHFFFAOYSA-N
- CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C
MolClass #155061
SXYZQZLHAIHKKY-UHFFFAOYSA-N
- CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(O)=O
MolClass #155062
HGBLNBBNRORJKI-UHFFFAOYSA-N
- [BrH-].[BrH-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C
MolClass #155063
PCOHMXJIPJTBPU-UHFFFAOYSA-N
- CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(C)=O)C(=O)COC(C)=O
MolClass #155064
BOBLHFUVNSFZPJ-UHFFFAOYSA-N
- O.[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(OCC)ccc3ccccc31)C2=O
MolClass #155065
OCXSDHJRMYFTMA-UHFFFAOYSA-M
- Cl.CCCCc1cc2ccccc2c(OCCN(C)C)n1
MolClass #155066
SEYCAKMZVYADRS-UHFFFAOYSA-N
- Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
MolClass #155067
VKFAUCPBMAGVRG-UHFFFAOYSA-N
- Cl.CCNC1CC(C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O
MolClass #155068
OSRUSFPMRGDLAG-UHFFFAOYSA-N
- CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC21C
MolClass #155069
JGMOKGBVKVMRFX-UHFFFAOYSA-N
- CC12CCC3C(CCc4cc(OS(O)(=O)=O)ccc34)C1CCC2=O.C1CNCCN1
MolClass #155070
HZEQBCVBILBTEP-UHFFFAOYSA-N
- CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC21C
MolClass #155071
DBEPLOCGEIEOCV-UHFFFAOYSA-N
- [BrH-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C1CCCC1)c1ccccc1
MolClass #155072
NMXHGHMWMNDLPF-UHFFFAOYSA-N
- NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1.OS(O)(=O)=O
MolClass #155073
RTEVGQJRTFFMLL-UHFFFAOYSA-N
- Cl.CC(CNC1CCCCC1)OC(=O)c1ccccc1
MolClass #155074
MTFCPNHRBINLRQ-UHFFFAOYSA-N
- CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
MolClass #155075
XQZXYNRDCRIARQ-UHFFFAOYSA-N
- OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
MolClass #155076
AMDBBAQNWSUWGN-UHFFFAOYSA-N
- CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
MolClass #155077
ZOCUOMKMBMEYQV-UHFFFAOYSA-N
- CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C2NC(=O)c3csc(n3)C(NC(=O)C3CSC(=N3)C(NC(=O)C(NC(=O)c3csc(n3)C3(CCC(=NC3c3csc2n3)c2scc(n2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)=CC)C(C)(O)C(C)O)C(C)O
MolClass #155078
NSFFHOGKXHRQEW-UHFFFAOYSA-N
- COc1ccc2CC3N(C)CCc4cc(OC)c(OC)c(Oc5cc6C(Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
MolClass #155079
WVTKBKWTSCPRNU-UHFFFAOYSA-N
- CN1C2CC(O)C1CC(=O)C2
MolClass #155080
UOHSTKWPZWFYTF-UHFFFAOYSA-N
- CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
MolClass #155081
WYQVAPGDARQUBT-UHFFFAOYSA-N
- CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
MolClass #155082
FVWJYYTZTCVBKE-UHFFFAOYSA-N
- CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O
MolClass #155083
MYEJFUXQJGHEQK-UHFFFAOYSA-N
- CC1C2CCC3(C)C=CC(=O)C(C)=C3C2OC1=O
MolClass #155084
XJHDMGJURBVLLE-UHFFFAOYSA-N
- CC(C)=CCCC(C)=CCc1c(C)c(=O)c2ccccc2c1=O
MolClass #155085
PTWSIIUEOFZCHW-UHFFFAOYSA-N
- CCN1CC2(CCC(O)C34C5CC6C(CC(O)(C(CC23)C14)C5C6OC(C)=O)OC)COC
MolClass #155086
ZEBMMHUDQRRILP-UHFFFAOYSA-N
- CC1C2CCC(C)=C3C(C2OC1=O)C(C)=CC3=O
MolClass #155087
BJPSSVHNEGMBDQ-UHFFFAOYSA-N
- CC1(CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12)OC(=O)C=Cc1ccccc1
MolClass #155088
KVRQGMOSZKPBNS-UHFFFAOYSA-N
- CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2=O
MolClass #155089
RZRPTBIGEANTGU-UHFFFAOYSA-N
- CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1
MolClass #155090
NCMZQTLCXHGLOK-UHFFFAOYSA-N
- CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO
MolClass #155091
ZESRJSPZRDMNHY-UHFFFAOYSA-N
- CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(CCC12O)C1COC(=O)C=1
MolClass #155092
SHIBSTMRCDJXLN-UHFFFAOYSA-N
- Cl.Cl.CN(C)CCCSC(N)=N
MolClass #155093
DFWCPLGXFMSUCW-UHFFFAOYSA-N
- CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O
MolClass #155094
RQZAXGRLVPAYTJ-UHFFFAOYSA-N
- CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1COC(=O)C=1
MolClass #155095
ODJLBQGVINUMMR-UHFFFAOYSA-N
- CC(C)CC(NC(C)=O)C(O)=O
MolClass #155096
WXNXCEHXYPACJF-UHFFFAOYSA-N
- Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1occc1
MolClass #155097
WFXFYZULCQKPIP-UHFFFAOYSA-N
- Cl.CCN1CCCC1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC
MolClass #155098
HFJFXXDHVWLIKX-UHFFFAOYSA-N
- [ClH-].[ClH-].OCC=C1C[N+]2(CCC34C2CC1C1=CN2C5C(=CN(C13)c1ccccc14)C1CC3C5(CC[N+]3(CC=C)CC1=CCO)c1ccccc21)CC=C
MolClass #155099
HYQZHPDUOCYJRJ-UHFFFAOYSA-N
- CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C
MolClass #155100
QRJOQYLXZPQQMX-UHFFFAOYSA-N
- [Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1cnc2ccccc2n1
MolClass #155101
WXUQBKOBXREBBX-UHFFFAOYSA-N
- CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O
MolClass #155102
GMVPRGQOIOIIMI-UHFFFAOYSA-N
- CNC1C(O)C2OC(OC3C(N)CC(N)C(O)C3O)C(N)CC2OC1OC1OC(CO)C(N)C(O)C1O
MolClass #155103
XZNUGFQTQHRASN-UHFFFAOYSA-N
- CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(O)=O.C(CNCc1ccccc1)NCc1ccccc1
MolClass #155104
BBTOYUUSUQNIIY-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)Cc1ccccc1)C2=O
MolClass #155105
FCPVYOBCFFNJFS-UHFFFAOYSA-M
- [O-]C(=O)c1cc2ccccc2cc1O.C[N+](C)(CCOc1ccccc1)Cc1ccccc1
MolClass #155106
PMPQCPQAHTXCDK-UHFFFAOYSA-M
- [Na+].[O-]C(=O)C1N2C(SCC=1COC(N)=O)C(NC(=O)Cc1sccc1)(OC)C2=O
MolClass #155107
GNWUOVJNSFPWDD-UHFFFAOYSA-M
- [O-]C(=O)C1N2C(SCC=1C[n+]1ccc(cc1)C(N)=O)C(NC(=O)Cc1sccc1)C2=O
MolClass #155108
FMZXNVLFJHCSAF-UHFFFAOYSA-N
- CCN(C(=O)C=CC)c1ccccc1C
MolClass #155109
DNTGGZPQPQTDQF-UHFFFAOYSA-N
- Cl.CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
MolClass #155110
RHKZVMUBMXGOLL-UHFFFAOYSA-N
- [O-]C(=O)c1ccccc1.CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1
MolClass #155111
VWTINHYPRWEBQY-UHFFFAOYSA-N
- CN(C)C1CCCCC(C1)OC1c2ccccc2CCc2ccccc12.OC(=O)CC(O)(CC(O)=O)C(O)=O
MolClass #155112
SWXGJQLNWFHOQK-UHFFFAOYSA-N
- CC12CCC3C(CCC4CC5SC5CC43C)C1CCC2O
MolClass #155113
OBMLHUPNRURLOK-UHFFFAOYSA-N
- CCNCC.Oc1ccc(O)c(c1)S(O)(=O)=O
MolClass #155114
HBGOLJKPSFNJSD-UHFFFAOYSA-N
- CC(=O)OC1CCC2C3CCC4(C)C(CCC4(OC(C)=O)C#C)C3CCC2=C1
MolClass #155115
ONKUMRGIYFNPJW-UHFFFAOYSA-N
- Cl.CCNCC(O)c1cccc(O)c1
MolClass #155116
KTNROWWHOBZQGK-UHFFFAOYSA-N
- CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12
MolClass #155117
VGKDLMBJGBXTGI-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)c1c(C)onc1c1c(F)cccc1Cl)C2=O
MolClass #155118
OTEANHMVDHZOPB-UHFFFAOYSA-M
- CCC(=O)OC1(C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C)C(=O)SCF
MolClass #155119
WMWTYOKRWGGJOA-UHFFFAOYSA-N
- Cl.Cc1ncc(CN(C=O)C(C)=C(CCO)SSCC2CCCO2)c(N)n1
MolClass #155120
OPGOLNDOMSBSCW-UHFFFAOYSA-N
- CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1.CS(O)(=O)=O
MolClass #155121
DNTNDFLIKUKKOC-UHFFFAOYSA-N
- CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O
MolClass #155122
RBZIGQJSMCOHSS-UHFFFAOYSA-N
- Cl.CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
MolClass #155123
WANGFTDWOFGECH-UHFFFAOYSA-N
- CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)c1I
MolClass #155124
TYYBFXNZMFNZJT-UHFFFAOYSA-N
- CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.OC(C(O)C(O)C(O)=O)C(O)C(O)=O
MolClass #155125
WSXKZIDINJKWPM-UHFFFAOYSA-N
- Cl.CC1CN(CCC1(C(O)=O)c1ccccc1)C1CCC(CC1)(C#N)c1ccc(F)cc1
MolClass #155126
OICFWWJHIMKBCD-UHFFFAOYSA-N
- CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1.OS(=O)(=O)c1ccc2ccccc2c1
MolClass #155127
VZPXFHVJUUSVLH-UHFFFAOYSA-N
- CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(=O)NCNC(CCCCN)C(O)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O
MolClass #155128
WLQCPSFWJHLZAY-UHFFFAOYSA-N
- Cl.CCCNC(C)(C)COC(=O)c1ccccc1
MolClass #155129
LKHWKAGQNOMUFQ-UHFFFAOYSA-N
- Cl.CCC1(CCCCN(C)C1)c1cccc(O)c1
MolClass #155130
MPJUSISYVXABBH-UHFFFAOYSA-N
- CC(O)C1C2C(C)C(SC3CNC(C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O
MolClass #155131
DMJNNHOOLUXYBV-UHFFFAOYSA-N
- Cl.OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
MolClass #155132
ZFSPFXJSEHCTTR-UHFFFAOYSA-N
- [BrH-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12
MolClass #155133
IIWPFMOHYJEEIO-UHFFFAOYSA-N
- Cl.COc1ccc(CC(C)(N)C(O)=O)cc1OC
MolClass #155134
MBKUFCLQPYLOCC-UHFFFAOYSA-N
- Cl.CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1
MolClass #155135
GAQAKFHSULJNAK-UHFFFAOYSA-N
- Cl.CN(CC=Cc1ccccc1)Cc1cccc2ccccc12
MolClass #155136
OLUNPKFOFGZHRT-UHFFFAOYSA-N
- CC1CC=CC=CC=CC=CC(CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(O)=O)OC1OC(C)C(O)C(N)C1O
MolClass #155137
NCXMLFZGDNKEPB-UHFFFAOYSA-N
- CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O
MolClass #155138
AGFWIZQEWFGATK-UHFFFAOYSA-N