Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Oc1ccc(cc1O)C1Oc2ccccc2C(=O)C=1
MolClass #156039
SRNPMQHYWVKBAV-UHFFFAOYSA-N
- COc1cc(O)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1
MolClass #156040
BXXKRESPUSMTEI-UHFFFAOYSA-N
- Oc1ccc(cc1)C=CC(=O)c1ccccc1O
MolClass #156041
FGPJTMCJNPRZGF-UHFFFAOYSA-N
- COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1
MolClass #156042
FUQGIYDZGLORRC-UHFFFAOYSA-N
- Oc1ccc(cc1O)C1Oc2c(O)c(O)cc(O)c2C(=O)C=1O
MolClass #156043
YRRAGUMVDQQZIY-UHFFFAOYSA-N
- Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(O)c(O)c1
MolClass #156044
SBHXYTNGIZCORC-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C1Oc2c(OC)c(OC)c(OC)c(O)c2C(=O)C=1
MolClass #156045
MQBFFYQCZCKSBX-UHFFFAOYSA-N
- Oc1cccc2OC(=C(O)C(=O)c12)c1ccccc1
MolClass #156046
QHYWQIVTVQAKQF-UHFFFAOYSA-N
- COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1OC
MolClass #156047
ZMMIEHPFMMRMMN-UHFFFAOYSA-N
- COc1cc(ccc1O)C1Oc2cc(O)ccc2C(=O)C=1O
MolClass #156048
WRFQRUBJBPLPAM-UHFFFAOYSA-N
- OCC1OC(OC2OC=CC3(O)C(O)CC(OC(=O)C=Cc4ccccc4)C23)C(O)C(O)C1O
MolClass #156049
MIJZLCBQIPIUJI-UHFFFAOYSA-N
- COc1cc(O)c(C(=O)C=Cc2ccc(OC)c(O)c2)c(OC)c1
MolClass #156050
WMOWJHFPSNZXSK-UHFFFAOYSA-N
- Cl.Cl.CC(C)(N=NC(C)(C)C(N)=N)C(N)=N
MolClass #156051
LXEKPEMOWBOYRF-UHFFFAOYSA-N
- NNC(N)=N.OS(O)(=O)=O
MolClass #156052
XLONNWGCEFSFTN-UHFFFAOYSA-N
- [Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S([O-])(=O)=O)N=C=S)N=C=S
MolClass #156053
GEPAYBXVXXBSKP-UHFFFAOYSA-L
- [ClH-].CC(C)c1cc(c(C)cc1OC(=O)N1CCCCC1)[N+](C)(C)C
MolClass #156054
DJHNRZSXDGXXDO-UHFFFAOYSA-N
- NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N
MolClass #156055
RTRQQBHATOEIAF-UHFFFAOYSA-N
- CCOc1ccc2nc3cc(N)ccc3c(N)c2c1.CC(O)C(O)=O
MolClass #156056
IYLLULUTZPKQBW-UHFFFAOYSA-N
- Cl.C1CN2Cc3ccccc3N=C2C1
MolClass #156057
KTCXMTWSISEJFZ-UHFFFAOYSA-N
- FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1
MolClass #156058
XAIPTRIXGHTTNT-UHFFFAOYSA-N
- CC1OC(OC2C(O)C(O)C(OC2CO)OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
MolClass #156059
XUFXOAAUWZOOIT-UHFFFAOYSA-N
- C=CCSSCC=C
MolClass #156060
PFRGXCVKLLPLIP-UHFFFAOYSA-N
- CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C)C(O)=O
MolClass #156061
JXSVIVRDWWRQRT-UHFFFAOYSA-N
- CC(C)=CCCC(C)=CCOc1ccc2C=CC(=O)Oc2c1
MolClass #156062
RSDDHGSKLOSQFK-UHFFFAOYSA-N
- CC1(C)CCC(O)C23COC(O)(C(O)C12)C12C(O)C(CCC31)C(=C)C2=O
MolClass #156063
SDHTXBWLVGWJFT-UHFFFAOYSA-N
- CC1(C)CCCC2(C)C3C(O)CC2(C)C(O)C31
MolClass #156064
VWMGBHVRRNKOAE-UHFFFAOYSA-N
- OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc21
MolClass #156065
URKOMYMAXPYINW-UHFFFAOYSA-N
- CN1CCN(CC1)C(=O)OC1N(C(=O)c2nccnc12)c1ccc(Cl)cn1
MolClass #156066
GBBSUAFBMRNDJC-UHFFFAOYSA-N
- NC(CS(=O)CC=C)C(O)=O
MolClass #156067
XUHLIQGRKRUKPH-UHFFFAOYSA-N
- CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O.Cl
MolClass #156068
VPSRQEHTHIMDQM-UHFFFAOYSA-N
- O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1
MolClass #156069
OLNTVTPDXPETLC-UHFFFAOYSA-N
- Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
MolClass #156070
UNJFKXSSGBWRBZ-UHFFFAOYSA-N
- C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1
MolClass #156071
RTXOFQZKPXMALH-UHFFFAOYSA-N
- CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl
MolClass #156072
UWAOJIWUVCMBAZ-UHFFFAOYSA-N
- CC(C)(C)N.CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
MolClass #156073
IYNMDWMQHSMDDE-UHFFFAOYSA-N
- CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
MolClass #156074
BPRHUIZQVSMCRT-UHFFFAOYSA-N
- COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O
MolClass #156075
IGTAVCGEZLIHKG-UHFFFAOYSA-N
- COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
MolClass #156076
WAZQAZKAZLXFMK-UHFFFAOYSA-N
- C#CCCCCCCCCCCCC(=O)CC(O)COC(C)=O
MolClass #156077
HZHSVQVECJXVRP-UHFFFAOYSA-N
- Cl.O=C(O)CCC1NCC2CC1CN1CCCCC21
MolClass #156078
WHCVEOAUHDJGLW-UHFFFAOYSA-N
- C1CCN2CC3CC(CN4CCCCC34)C2C1.I
MolClass #156079
GNYRFSRGJVIYQB-UHFFFAOYSA-N
- O=C1CCCC2C3CC(CN12)C1CCCCN1C3.[O-][Cl+3]([O-])([O-])O
MolClass #156080
NSUNXMLCIPNHIJ-UHFFFAOYSA-N
- C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
MolClass #156081
RZZPDXZPRHQOCG-UHFFFAOYSA-N
- CCCCCCC=CCCCCCCCc1cccc(O)c1C(=O)O
MolClass #156082
YXHVCZZLWZYHSA-UHFFFAOYSA-N
- CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1
MolClass #156083
UJVLDDZCTMKXJK-UHFFFAOYSA-N
- CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C
MolClass #156084
PRAUVHZJPXOEIF-UHFFFAOYSA-N
- COc1cc2cc[n+]3cc4c(OC)c(OC)ccc4cc3c2cc1OC.O
MolClass #156085
SLHHHMDCNVFMBV-UHFFFAOYSA-N
- CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2
MolClass #156086
ZRJBHWIHUMBLCN-UHFFFAOYSA-N
- COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1
MolClass #156087
TZJALUIVHRYQQB-UHFFFAOYSA-N
- Cl.CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc12
MolClass #156088
BLFQGGGGFNSJKA-UHFFFAOYSA-N
- CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)C2(CCCn3cnc(-c4cccnc4)c3)CC(C)C(=O)C(C)C3N(C2)C(=O)OC13C
MolClass #156089
UCIFBTVVKUPPCC-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1Oc2c(OC)c(OC)c(OC)c(OC)c2C(=O)C=1
MolClass #156090
MRIAQLRQZPPODS-UHFFFAOYSA-N
- COc1ccc(cc1)C1Oc2c(OC)c(OC)c(OC)c(OC)c2C(=O)C=1
MolClass #156091
ULSUXBXHSYSGDT-UHFFFAOYSA-N
- CC1(C)C2CC(O)C(C)(O)CC21
MolClass #156092
AHVKNBRJVKCGKJ-UHFFFAOYSA-N
- CC1CC(O)CC(C)(C)C=1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C
MolClass #156093
VYIRVAXUEZSDNC-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1Oc2ccccc2C(=O)C=1O
MolClass #156094
BXLAVJWSFYZDPF-UHFFFAOYSA-N
- COc1ccc(cc1)C1=COc2cc(OC)cc(OC)c2C1=O
MolClass #156095
PVVORTURQPBPEQ-UHFFFAOYSA-N
- C=CCSCC=C
MolClass #156096
UBJVUCKUDDKUJF-UHFFFAOYSA-N
- [O-][n+]1cc(C=NNC(=O)OC)[n+]([O-])c2ccccc21
MolClass #156097
OVGGLBAWFMIPPY-UHFFFAOYSA-N
- CN(C=Nc1ccc(C)cc1C)C=Nc1ccc(C)cc1C
MolClass #156098
QXAITBQSYVNQDR-UHFFFAOYSA-N
- CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(C(C)O)C(O)C(O)C2N)C1O.OS(O)(=O)=O.OS(O)(=O)=O
MolClass #156099
UHEPSJJJMTWUCP-UHFFFAOYSA-N
- [O-][N+](=O)c1cnc(C)n1CC(C)O
MolClass #156100
KPQZUUQMTUIKBP-UHFFFAOYSA-N
- CCN1C=C(C(O)=O)C(=O)c2cc(F)c(cc12)N1CCN(C)CC1.CS(O)(=O)=O
MolClass #156101
HQQSBEDKMRHYME-UHFFFAOYSA-N
- COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(O)=O
MolClass #156102
IAOZJIPTCAWIRG-UHFFFAOYSA-N
- CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
MolClass #156103
WURBVZBTWMNKQT-UHFFFAOYSA-N
- [Na+].[Na+].[O-]C(=O)CCc1c(C)c2=Cc3n4c(C=c5n6c(=Cc7n8c9C(C(C([O-])=O)C(=O)c9c7C)=c1n2[Cu]648)c(CC)c5C)c(C=C)c3C
MolClass #156104
RPNOVDHETSKFQT-UHFFFAOYSA-I
- O=C(CC(=O)c1ccccc1)c1ccccc1
MolClass #156105
NZZIMKJIVMHWJC-UHFFFAOYSA-N
- CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(C2O)N(C)C)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
MolClass #156106
WBPYTXDJUQJLPQ-UHFFFAOYSA-N
- Cl.OC(=O)C1=CN(c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2C1=O
MolClass #156107
KNWODGJQLCISLC-UHFFFAOYSA-N
- NC(=O)c1ccc(N)nc1
MolClass #156108
ZLWYEPMDOUQDBW-UHFFFAOYSA-N
- Cc1nc(C)c(Cl)c(O)c1Cl
MolClass #156109
ZDPIZLCVJAAHHR-UHFFFAOYSA-N
- COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)c1n5C=CC(C)=Cc5nc1c4c3C2=O
MolClass #156110
NZCRJKRKKOLAOJ-UHFFFAOYSA-N
- OC(=O)c1ccccc1OC(=O)C=CC(=O)Oc1ccccc1C(O)=O
MolClass #156111
DMCJLRGWPYVYCQ-UHFFFAOYSA-N
- CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
MolClass #156112
AFPLNGZPBSKHHQ-UHFFFAOYSA-N
- CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
MolClass #156113
JQXXWBAHSBAIEK-UHFFFAOYSA-N
- CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C)C(C)=O
MolClass #156114
QMBJSIBWORFWQT-UHFFFAOYSA-N
- COc1cc(cc(OC)c1O)C1C2C(COC2=O)C(O)c2cc3OCOc3cc12
MolClass #156115
YVCVYCSAAZQOJI-UHFFFAOYSA-N
- [O-][N+](O)=O.Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
MolClass #156116
WVNOAGNOIPTWPT-UHFFFAOYSA-N
- Cl.NCCc1ccccc1S(F)(=O)=O
MolClass #156117
PZVMOEXKXXQZEE-UHFFFAOYSA-N
- CCCCC(=O)Oc1ccccc1C(O)=O
MolClass #156118
WJHZBTMHUNVIKC-UHFFFAOYSA-N
- [O-]P(=O)(OCCCCCCCCC=CCCCCCCCC)OCC[N+](C)(C)C
MolClass #156119
SLVOKEOPLJCHCQ-UHFFFAOYSA-N
- CC(N)CO
MolClass #156120
BKMMTJMQCTUHRP-UHFFFAOYSA-N
- NC(CO)Cc1ccccc1
MolClass #156121
STVVMTBJNDTZBF-UHFFFAOYSA-N
- Cl.CN1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O
MolClass #156122
YEJAJYAHJQIWNU-UHFFFAOYSA-N
- COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
MolClass #156123
ZIUSSTSXXLLKKK-UHFFFAOYSA-N
- Nc1n(nc(C#N)c1S(=O)C(F)(F)F)c1c(Cl)cc(cc1Cl)C(F)(F)F
MolClass #156124
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
- FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
MolClass #156125
PWPJGUXAGUPAHP-UHFFFAOYSA-N
- CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O
MolClass #156126
WDLWHQDACQUCJR-UHFFFAOYSA-N
- Cl.CC(C)C(N)C(=O)OCCOCn1cnc2C(=O)NC(N)=Nc12
MolClass #156127
ZCDDBUOENGJMLV-UHFFFAOYSA-N
- Cl.CCCc1nc(C)c2n1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
MolClass #156128
XCMULUAPJXCOHI-UHFFFAOYSA-N
- COc1ccc(cc1)C1Oc2cc(OC)c(OC)c(OC)c2C(=O)C=1OC
MolClass #156129
OWNRDLYPIYHOQK-UHFFFAOYSA-N
- COc1ccc(c(OC)c1)C1Oc2c(OC)c(OC)cc(O)c2C(=O)C=1
MolClass #156130
AHUAGKUYEMQHTH-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1Oc2cc(OC)c(OC)c(OC)c2C(=O)C=1OC
MolClass #156131
CHXSDKWBSFDZEU-UHFFFAOYSA-N
- Cl.CCOC(=O)C(C)(N)Cc1ccc(O)c(O)c1
MolClass #156132
QSRVZCCJDKYRRF-UHFFFAOYSA-N
- Cl.CNCCC(Oc1ccccc1)c1ccccc1
MolClass #156133
YKLKKVGMPUCUOE-UHFFFAOYSA-N
- Cl.COc1cccc(c1)C1(O)CCCCC1CN(C)C
MolClass #156134
PPKXEPBICJTCRU-UHFFFAOYSA-N
- Cl.CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12
MolClass #156135
BWMISRWJRUSYEX-UHFFFAOYSA-N
- [IH-].C[N+]1(C)CCc2cc3OCOc3cc2C1C1OC(=O)c2c3OCOc3ccc12
MolClass #156136
WUOIKSVEYCIOJB-UHFFFAOYSA-N
- ONC(=O)CNC(=O)c1ccc(Cl)cc1
MolClass #156137
JFZGBMJPJZDNNT-UHFFFAOYSA-N
- O=C(Oc1cccc2cccnc12)c1ccccc1
MolClass #156138
BHKPHCKISVSDGV-UHFFFAOYSA-N