Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CC(=O)OC1(CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C)C(C)=O
MolClass #155139
IIVBFTNIGYRNQY-UHFFFAOYSA-N
- Cl.Cn1c2CCC(Cn3ccnc3C)C(=O)c2c2ccccc12
MolClass #155140
MKBLHFILKIKSQM-UHFFFAOYSA-N
- OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
MolClass #155141
BJRNKVDFDLYUGJ-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)COc1ccccc1OCC=C
MolClass #155142
COAJXCLTPGGDAJ-UHFFFAOYSA-N
- Cl.COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)N2C
MolClass #155143
BGPGVBLFHMZCNG-UHFFFAOYSA-N
- Cl.CCN1CCCC(C1)OC(=O)C(c1ccccc1)c1ccccc1
MolClass #155144
RBGWCEWDAHDPEH-UHFFFAOYSA-N
- CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.CC(C)(C)NCC(O)COc1ccccc1C1CCCC1.OS(O)(=O)=O
MolClass #155145
FEDSNBHHWZEYTP-UHFFFAOYSA-N
- CC(C)(C)C(=O)OCOC(=O)C1N2C(SC1(C)C)C(NC(=O)C(N)c1ccccc1)C2=O
MolClass #155146
ZEMIJUDPLILVNQ-UHFFFAOYSA-N
- Cl.CC(C)(C)C(=O)OCOC(=O)C1N2C(SC1(C)C)C(N=CN1CCCCCC1)C2=O
MolClass #155147
UHPXMYLONAGUPC-UHFFFAOYSA-N
- CN1CCC(CC1)=C1c2ccsc2CCc2ccccc21.OC(CC(O)=O)C(O)=O
MolClass #155148
IWAWCPZVTXCFKD-UHFFFAOYSA-N
- [ClH-].C[n+]1ccccc1C=NO
MolClass #155149
KCJNLCVXEZQDEC-UHFFFAOYSA-O
- CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C)C(=O)COC(=O)CC
MolClass #155150
FNPXMHRZILFCKX-UHFFFAOYSA-N
- Cl.CNNCc1ccc(cc1)C(=O)NC(C)C
MolClass #155151
DERJYEZSLHIUKF-UHFFFAOYSA-N
- Cl.CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
MolClass #155152
SARMGXPVOFNNNG-UHFFFAOYSA-N
- Cl.CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
MolClass #155153
BFUUJUGQJUTPAF-UHFFFAOYSA-N
- [ClH-].O.COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC
MolClass #155154
PNGGZDFBEUAZAY-UHFFFAOYSA-N
- Cl.CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
MolClass #155155
GITPCGSPKUQZTE-UHFFFAOYSA-N
- [O-]C(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc32)C([O-])=O)c1O.CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c3C)c3ccccc3)[n+]2C)c1.CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c3C)c3ccccc3)[n+]2C)c1.CN(C)c1ccc2c(ccc(C=Cc3cc(C)n(c3C)c3ccccc3)[n+]2C)c1
MolClass #155156
IHCFIFSAVMGJDR-UHFFFAOYSA-L
- CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(O)=O
MolClass #155157
FAEKWTJYAYMJKF-UHFFFAOYSA-N
- CCC(C)N1CCC2(CC1)Nc1c3NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC4(C)Oc5c(C)c(O)c(c3=O)c(c1=N2)c5C4=O
MolClass #155158
KTYFUEQGJABZDI-UHFFFAOYSA-N
- CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
MolClass #155159
QTTRZHGPGKRAFB-UHFFFAOYSA-N
- CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(O)(=O)=O
MolClass #155160
IRHXGOXEBNJUSN-UHFFFAOYSA-N
- [O-][N+](O)=O.Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
MolClass #155161
HAAITRDZHUANGT-UHFFFAOYSA-N
- Cl.CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc12
MolClass #155162
PAZSYTCTHYSIAO-UHFFFAOYSA-N
- [Na+].[Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(C([O-])=O)c1cscc1)C2=O
MolClass #155163
ZBBCUBMBMZNEME-UHFFFAOYSA-L
- Cl.CC(N)C(=O)Nc1c(C)cccc1C
MolClass #155164
AMZACPWEJDQXGW-UHFFFAOYSA-N
- CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
MolClass #155165
ULLNJSBQMBKOJH-UHFFFAOYSA-N
- [ClH-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1
MolClass #155166
KCIAYAXMPBYZEV-UHFFFAOYSA-N
- CO.COC(=O)C1C(=CC=C2c3cc4nc(cc5nc(cc6nc(cc(n3)C12C)c(C)c6CCC(O)=O)C(CCC(O)=O)=C5C)c(C=C)c4C)C(=O)OC
MolClass #155167
VHZWQXRTSHKRHE-UHFFFAOYSA-N
- NCCCC(N)CC(=O)NC1CNC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CO)NC1=O)=CNC(N)=O)C1CC(O)N=C(N)N1.OS(O)(=O)=O
MolClass #155168
AQONYROJHRNYQQ-UHFFFAOYSA-N
- Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
MolClass #155169
BUVIOIVVDWLSMQ-UHFFFAOYSA-N
- Cl.[O-][N+](=O)c1ccc(cc1)C1(CCCC1)C(=O)OCCN(CC)CC
MolClass #155170
XWQWACGTGFICFO-UHFFFAOYSA-N
- Cl.OC(=O)C=Cc1ccc(Cn2ccnc2)cc1
MolClass #155171
CWKFWBJJNNPGAM-UHFFFAOYSA-N
- Cc1ccc2n3CCNC4CCCc(c2c1)c43.CS(O)(=O)=O
MolClass #155172
PVUYTBQAVAYLDE-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)c1ccc2ccccc2c1
MolClass #155173
QONLGXRPRAIDGI-UHFFFAOYSA-N
- Cl.Fc1ccc(cc1)C1CCNCC1COc1ccc2OCOc2c1
MolClass #155174
GELRVIPPMNMYGS-UHFFFAOYSA-N
- NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O
MolClass #155175
AUYYCJSJGJYCDS-UHFFFAOYSA-N
- CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F
MolClass #155176
MGCCHNLNRBULBU-UHFFFAOYSA-N
- CS(O)(=O)=O.OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
MolClass #155177
VNJHUUNVDMYCRH-UHFFFAOYSA-N
- O=C1C=CC=C2C3CNCC(C3)CN12
MolClass #155178
ANJTVLIZGCUXLD-UHFFFAOYSA-N
- [K+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(C)Oc1ccccc1)C2=O
MolClass #155179
ORMNNUPLFAPCFD-UHFFFAOYSA-M
- CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.OC(C(O)C(O)=O)C(O)=O
MolClass #155180
PWOQDDRRDROLNT-UHFFFAOYSA-N
- O.O.[Na+].[O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(C)cc1
MolClass #155181
QQILXENAYPUNEA-UHFFFAOYSA-M
- O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
MolClass #155182
LTKVFMLMEYCWMK-UHFFFAOYSA-N
- O.CC1C2C(O)CC(C)=C3C(C2OC1=O)C(C)=CC3=O
MolClass #155183
ADUHAEBXPKBNDK-UHFFFAOYSA-N
- [ClH-].[ClH-].CC[N+]1(C)C2CCC1CC(C2)OC(=O)C1CCC(C(=O)OC2CC3CCC(C2)[N+]3(C)CC)(c2ccccc2)c2ccccc12
MolClass #155184
UUIGUTVWKSUVSC-UHFFFAOYSA-N
- CCN1CC2(CCC(OC)C34C5CC6C(CC7(OCOC7(C(O)C23)C14)C5C6OC)OC)COC
MolClass #155185
XTLROSDJDZHIIK-UHFFFAOYSA-N
- CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC52CC(OC)C2CC3(O)C5C2OC)C14
MolClass #155186
DTTPWCNKTMQMTE-UHFFFAOYSA-N
- CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(C)=O
MolClass #155187
AKUJBENLRBOFTD-UHFFFAOYSA-N
- Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1
MolClass #155188
QQBPIHBUCMDKFG-UHFFFAOYSA-N
- [BrH-].CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
MolClass #155189
QHKCXRYQZKFCTL-UHFFFAOYSA-N
- CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(O)=O)C(O)=O
MolClass #155190
PGNKBEARDDELNB-UHFFFAOYSA-N
- CC12CCC(O)CC1CCC1C2CCC2(C)C(CCC12O)C1COC(=O)C=1
MolClass #155191
XZTUSOXSLKTKJQ-UHFFFAOYSA-N
- CC1OC(CC(O)C1O)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(CCC32O)C2COC(=O)C=2)C1
MolClass #155192
LTMHDMANZUZIPE-UHFFFAOYSA-N
- CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12
MolClass #155193
RYMZZMVNJRMUDD-UHFFFAOYSA-N
- CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.CNC1C(O)C(O)C(CO)OC1OC1C(OC(C)C1(O)CO)OC1C(O)C(O)C(NC(N)=N)C(O)C1NC(N)=N.OS(O)(=O)=O.OS(O)(=O)=O.OS(O)(=O)=O
MolClass #155194
CZWJCQXZZJHHRH-UHFFFAOYSA-N
- CN1CCC2=CC(O)C3OC(=O)c4cc5OCOc5cc4C3C12
MolClass #155195
DGQPIOQRPAGNGB-UHFFFAOYSA-N
- Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
MolClass #155196
VILIWRRWAWKXRW-UHFFFAOYSA-N
- CCN1CC2(C)CCC(O)C34C2CC(C13)C12CC(C(O)CC14)C(=C)C2O
MolClass #155197
AZAZKLKDEOMJBJ-UHFFFAOYSA-N
- C1CCC(NC1)c1cccnc1
MolClass #155198
MTXSIJUGVMTTMU-UHFFFAOYSA-N
- Cl.COc1cccc2c(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3c(=O)c12)C(=O)CO
MolClass #155199
MWWSFMDVAYGXBV-UHFFFAOYSA-N
- CCC12CCCN3CCc4c5ccccc5n(C(=O)C1)c4C32
MolClass #155200
WYJAPUKIYAZSEM-UHFFFAOYSA-N
- [Na+].[Na+].[O-]C(=O)CCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(CCC4(C)CCC23C)C([O-])=O)C1(C)C
MolClass #155201
BQENDLAVTKRQMS-UHFFFAOYSA-L
- NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O.OS(O)(=O)=O
MolClass #155202
RTCDDYYZMGGHOE-UHFFFAOYSA-N
- Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
MolClass #155203
VXPCQISYVPFYRK-UHFFFAOYSA-N
- CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(O)=O.OC(=O)C=CC(O)=O
MolClass #155204
OYFJQPXVCSSHAI-UHFFFAOYSA-N
- [O-][N+](O)=O.COC1C=C2CCN(C)C2C2C1OC(=O)c1cc3OCOc3cc21
MolClass #155205
PSCZYIVKEHPWIP-UHFFFAOYSA-N
- [O-][N+](=O)C=C(NC)NCCSCc1csc(CN(C)C)n1
MolClass #155206
SGXXNSQHWDMGGP-UHFFFAOYSA-N
- Cl.Cl.Cc1cc(nnc1NCCN1CCOCC1)c1ccccc1
MolClass #155207
GNUCGROXDZMCJI-UHFFFAOYSA-N
- [O-]C(=O)C1CC(O)C[N+]1(C)C
MolClass #155208
MUNWAHDYFVYIKH-UHFFFAOYSA-N
- COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
MolClass #155209
YKPUWZUDDOIDPM-UHFFFAOYSA-N
- CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1.CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1.OS(O)(=O)=O
MolClass #155210
YYBNDIVPHIWTPK-UHFFFAOYSA-N
- Cl.Cl.CCC(CO)NCCNC(CC)CO
MolClass #155211
AUAHHJJRFHRVPV-UHFFFAOYSA-N
- CC1NC(=O)NC1=O
MolClass #155212
VMAQYKGITHDWKL-UHFFFAOYSA-N
- O.O.[Ca+2].[O-]C(=O)C(C)c1cccc(Oc2ccccc2)c1.[O-]C(=O)C(C)c1cccc(Oc2ccccc2)c1.[O-]C(=O)C(C)c1cccc(Oc2ccccc2)c1
MolClass #155213
CWDPYEHRIBPGIC-UHFFFAOYSA-K
- [Ca+2].[O-]C(=O)CCC(NC(=O)c1ccc(NCC2CNC3NC(N)=NC(=O)C=3N2C=O)cc1)C([O-])=O
MolClass #155214
KVUAALJSMIVURS-UHFFFAOYSA-L
- Cl.[O-][N+](=O)c1oc(cc1)C=NN1CC(CN2CCOCC2)OC1=O
MolClass #155215
PPSVFZXMDMUIGB-UHFFFAOYSA-N
- CC1CC2C3CCC(O)(C(C)=O)C3(C)CC(O)C2(F)C2(C)C=CC(=O)C=C12
MolClass #155216
FAOZLTXFLGPHNG-UHFFFAOYSA-N
- CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
MolClass #155217
WXURHACBFYSXBI-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SCC=1CSc1nnnn1C)C(NC(=O)C(O)c1ccccc1)C2=O
MolClass #155218
OJMNTWPPFNMOCJ-UHFFFAOYSA-M
- CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCCC2CC1C(O)=O
MolClass #155219
HDACQVRGBOVJII-UHFFFAOYSA-N
- Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1
MolClass #155220
WIELVDXKOYPANK-UHFFFAOYSA-N
- Br.COc1ccc2CN(C)CCC34C=CC(O)CC3Oc1c24
MolClass #155221
QORVDGQLPPAFRS-UHFFFAOYSA-N
- CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O
MolClass #155222
GVNWHCVWDRNXAZ-UHFFFAOYSA-N
- Cl.CCC(C)(CN(C)C)OC(=O)c1ccccc1
MolClass #155223
YCAXNWFCHTZUMD-UHFFFAOYSA-N
- CNC(C)C1CCC(N)C(O1)OC1C(N)CC(N)C(OC2OCC(C)(O)C(NC)C2O)C1O.CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(CN)CCC2N)C1O.CNC1C(O)C(OCC1(C)O)OC1C(N)CC(N)C(OC2OC(CCC2N)C(C)N)C1O.OS(O)(=O)=O
MolClass #155224
RDEIXVOBVLKYNT-UHFFFAOYSA-N
- CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O
MolClass #155225
GTHHLZDYRHLACN-UHFFFAOYSA-N
- [BrH-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1
MolClass #155226
SZSYEJVNJFGQFY-UHFFFAOYSA-N
- Cl.CCNC1(CCCCC1=O)c1sccc1
MolClass #155227
ZUYKJZQOPXDNOK-UHFFFAOYSA-N
- NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1.OS(O)(=O)=O
MolClass #155228
NBJGGHFXCGHTNJ-UHFFFAOYSA-N
- CCC(=O)OC1(C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C)C(=O)CCl
MolClass #155229
CBGUOGMQLZIXBE-UHFFFAOYSA-N
- CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
MolClass #155230
RUDATBOHQWOJDD-UHFFFAOYSA-N
- Cl.CC(N)CCCC(C)(C)O
MolClass #155231
JZNBMCOSOXIZJB-UHFFFAOYSA-N
- [BrH-].[BrH-].O.O.C[N+](C)(C)CCCCCC[N+](C)(C)C
MolClass #155232
OGWGLRTYMLWGQG-UHFFFAOYSA-N
- Cl.COc1ccc2C(OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3cc12
MolClass #155233
URBFHJWLYXILMP-UHFFFAOYSA-N
- Br.COc1c2CN(C)CCc2cc2OCOc21
MolClass #155234
VMLDPXIOBIJNAW-UHFFFAOYSA-N
- Cl.C1Oc2ccc(CN3CCN(CC3)c3ncccn3)cc2O1
MolClass #155235
VRSRBPOCDOKYKT-UHFFFAOYSA-N
- Cl.Cl.OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
MolClass #155236
ANOMHKZSQFYSBR-UHFFFAOYSA-N
- Cl.CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC
MolClass #155237
WCPXLMIPGMFZMY-UHFFFAOYSA-N
- OC(=O)C=CC(O)=O.C1CN=C(NC(C2CC2)C2CC2)O1.C1CN=C(NC(C2CC2)C2CC2)O1
MolClass #155238
LZFATBMLSYHRTC-UHFFFAOYSA-N