Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- O=C1n2c(SC1=Cc1cn(Cc3ccccc3)c3ccccc13)nc1ccccc21
MolClass #151039
MAXKJDKILRSKTM-UHFFFAOYSA-N
- Cn1c(=O)c(=C2SC(=O)N(Cc3ccccc3)C2=O)c2cc(Br)ccc12
MolClass #151040
FGEIENRYHASGPX-UHFFFAOYSA-N
- CC1CCc2c(C1)sc1N=C(OC(=O)c21)c1occc1
MolClass #151041
PASIGCLABYJNMB-UHFFFAOYSA-N
- CC1=CC=Cc2nc(COc3ccc(Cl)cc3)cn12
MolClass #151042
MZMUZEWCKSBASX-UHFFFAOYSA-N
- CC1Oc2cc(O)cc(O)c2C(=O)C=1c1ccc2OCCCOc2c1
MolClass #151043
LVOYLLOLYGVLEE-UHFFFAOYSA-N
- Oc1cc(O)c2C(=O)C(=COc2c1)c1ccc2OCCCOc2c1
MolClass #151044
GKQZRSBHTVASBV-UHFFFAOYSA-N
- Cn1c(=O)c(=C2SC(=S)N(C2=O)c2ccc(O)cc2)c2ccccc12
MolClass #151045
BZXJHYUCADSZME-UHFFFAOYSA-N
- Cc1onc(c2ccccc2)c1c1oc(=O)c(=CC2=COc3ccc(Cl)cc3C2=O)n1
MolClass #151046
UBAVHQSYLGFYMF-UHFFFAOYSA-N
- O=C(Cn1c(=O)c2ccccc2c1=O)Oc1ccc(cc1)c1cnc2ccccc2n1
MolClass #151047
OKMJRZNKTFHGLY-UHFFFAOYSA-N
- n1cc(c2nc3ccccc3n2)c2ccccc12
MolClass #151048
MHLIXCRRCYRDMV-UHFFFAOYSA-N
- OC(=O)CN1C(=N)N(Cc2ccccc2Cl)c2ccccc12
MolClass #151049
BACAQWRVOHGIAW-UHFFFAOYSA-N
- CCOc1ccc(cc1)C(O)CN1C(=N)N(CCN2CCCCC2)c2ccccc12
MolClass #151050
MKHUUMRWZZFAQU-UHFFFAOYSA-N
- OC(CN1C(=N)N(CCN2CCOCC2)c2ccccc12)c1occc1
MolClass #151051
NNEIBXZREJEQDQ-UHFFFAOYSA-N
- COc1cc(NC(=O)c2cc3ccccc3cc2NS(=O)(=O)c2ccccc2)c2ncccc2c1
MolClass #151052
UAEULXQFHDLVMJ-UHFFFAOYSA-N
- CCOC(=O)CC(=O)CSc1ncnc2sc3CCCCc3c12
MolClass #151053
JHCPCVRFBLGSJG-UHFFFAOYSA-N
- COc1ccc(cc1)C1=NC(=S)C2CCCCC=2N1c1ccc(cc1)N(C)C
MolClass #151054
VWJIFSANAZJLLK-UHFFFAOYSA-N
- NS(=O)(=O)c1ccc2nc(NC(=O)c3sc(Cl)cc3)sc2c1
MolClass #151055
ZYRVNWJFKPUYMY-UHFFFAOYSA-N
- Brc1cnc2n3C(=O)C(Sc3nc2c1)=Cc1cc2OCOc2cc1Br
MolClass #151056
GXLQCBDJYRRNTI-UHFFFAOYSA-N
- Cc1cc(C)cc(c1)N1C(=O)NC(=O)C(=CC2C(C)=NN(C2=O)c2ccccc2)C1=O
MolClass #151057
DMBNRBIUHRYQFY-UHFFFAOYSA-N
- NC(=O)c1cccc2C3C=CCC3C(Nc21)C(O)=O
MolClass #151058
SFECPFRNSUQPBG-UHFFFAOYSA-N
- NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C(O)=O
MolClass #151059
ILJBOVQNAKDIKN-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc12)CC1CCCO1
MolClass #151060
DEYPIWBDRZQCCL-UHFFFAOYSA-N
- CC1NC2CCCC(=O)C=2C(c2sccc2)C=1C(=O)OC1CCCC1
MolClass #151061
RXRLZOQYQFCAOD-UHFFFAOYSA-N
- COc1ccc(cc1)C1N2CCCN1CC2
MolClass #151062
SZSCYINUNLABQV-UHFFFAOYSA-N
- CN1CCCCc2c3ccccc3n(Cc3ccccc3)c2C1=O
MolClass #151063
QYTDWEIAVHUMKX-UHFFFAOYSA-N
- CN1C(Sc2ccc(Cl)cc12)=C1SC(=S)N(CC=C)C1=O
MolClass #151064
HWKISSICYIDLDP-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc1nonc1C
MolClass #151065
JKQDORZPQWENPD-UHFFFAOYSA-N
- O=C1N(CCN2CCN(CC2)S(=O)(=O)c2sccc2)C(=O)c2cccc3cccc1c32
MolClass #151066
AZIKQUMRWOBKOP-UHFFFAOYSA-N
- Brc1ccc2nc(nc(c3ccccc3)c2c1)N1CC(=O)Nc2ccccc12
MolClass #151067
CKHIPQFGCYCBDK-UHFFFAOYSA-N
- Cn1c(=O)c(=c2sc(nc2=O)N2CCOCC2)c2ccccc12
MolClass #151068
QLVDVAIAEXOPAU-UHFFFAOYSA-N
- CCOC(=O)c1sc2N=CNC(=O)c2c1C
MolClass #151069
ZPNFLBDMBNUQAI-UHFFFAOYSA-N
- Cc1ccc2n3nnnc3N=C(c3ccccc3)c2c1
MolClass #151070
HBIRBQGJJVJKAQ-UHFFFAOYSA-N
- CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21
MolClass #151071
NQMAAEGVAYTWRH-UHFFFAOYSA-N
- CC1(C)CC(=O)c2c(C1)oc1ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc12
MolClass #151072
FPSRFFAOACTUND-UHFFFAOYSA-N
- Cc1noc2C=C(CC(c3ccccc3)c12)c1occc1
MolClass #151073
ONPUZYMKXUXBEO-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1Nc2ccc(Cl)cc2C(O1)c1ccccc1
MolClass #151074
GDWXLDNYQGFGCE-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1c2sc3ccccc3c2OC(N)=C1C#N
MolClass #151075
PPZXSJRSPJRXND-UHFFFAOYSA-N
- COc1ccc(cc1)c1csc2N=C(OC(=O)c21)c1ccccc1F
MolClass #151076
OTOLGUXKDPAKJB-UHFFFAOYSA-N
- O=C1CCC(=O)N1c1ccc(cc1)C1OC(=O)c2c3CCCc3sc2N=1
MolClass #151077
UNAAOZBTWOBGNC-UHFFFAOYSA-N
- Cc1sc2N=C(OC(=O)c2c1C)c1ccc(cc1)N1C(=O)CCC1=O
MolClass #151078
FXZWAWOIWPGFPW-UHFFFAOYSA-N
- O=C1CCC(=O)N1c1ccc(cc1)C1OC(=O)c2c(scc2c2sccc2)N=1
MolClass #151079
ZNNRPSUHUFLJDM-UHFFFAOYSA-N
- COc1ccc(cc1)C=CC1OC(=O)c2c(scc2c2sccc2)N=1
MolClass #151080
UCWPKLWHYGSUPE-UHFFFAOYSA-N
- CC(C)(C)N1Sc2ccccc2NC1=S
MolClass #151081
BKHJLCGPCZERSM-UHFFFAOYSA-N
- CCCCOCC1CC2(CC(C)(OC2=O)c2csc(Nc3ccccc3Cl)n2)C(=O)O1
MolClass #151082
KLMBBVAVZZZREW-UHFFFAOYSA-N
- [O-][N+](=O)C12CN(CCN(C1)S(=O)(=O)c1ccc(C)cc1)CN(C2)S(=O)(=O)c1ccc(C)cc1
MolClass #151083
XQXYUFLTCDIHGQ-UHFFFAOYSA-N
- O=C(CSc1nnc(c2ccccc2)c(n1)c1ccccc1)N1CCOCC1
MolClass #151084
GLRZPKJYKHWUEK-UHFFFAOYSA-N
- COC(=O)C1C2N3C(=O)CSC3=NC1(C)Oc1ccccc21
MolClass #151085
LPCIQFTWJPPFLL-UHFFFAOYSA-N
- O=C1NC=C(NC(=O)c2ccc3c(=O)n(c(=O)c3c2)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N1
MolClass #151086
YGSHWGLPISCDOX-UHFFFAOYSA-N
- CCOc1ccc(cc1)n1c(O)cnc1Nc1nc(C)cc(C)n1
MolClass #151087
KYPNYYNYSSUBCU-UHFFFAOYSA-N
- CC1Nc2nc(nc(C)c2C(=O)C=1)c1ccccc1
MolClass #151088
YMMDBLBZMTULKE-UHFFFAOYSA-N
- Cc1nc(nc2nc(nc(C)c12)c1ccccc1)c1ccccc1
MolClass #151089
YKNPDVQMIGLDDQ-UHFFFAOYSA-N
- N=C1N(CCN2CCCCC2)c2ccccc2N1CC(=O)c1occc1
MolClass #151090
OYYQYLNVVTYEMS-UHFFFAOYSA-N
- Cc1nn(c2ccccc2)c2nc(cc(O)c12)C(F)(F)F
MolClass #151091
KRDWMYRUEPTVDW-UHFFFAOYSA-N
- CCNc1nc(NCC)nc(n1)n1nc(C)cc1C
MolClass #151092
RVJXZWPDMROVRK-UHFFFAOYSA-N
- CN(C)c1nc(nc(n1)N1CC(=O)N(C)C1=N)N(C)C
MolClass #151093
LICQXTIIUAGBSC-UHFFFAOYSA-N
- CN(C)C1=NC(=O)N2CCOC2=N1
MolClass #151094
CIPMVXYZLWSEDR-UHFFFAOYSA-N
- COc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
MolClass #151095
GTGTWNMVIRAIAQ-UHFFFAOYSA-N
- CC(=O)c1sc(nc1C)N1N=C(CC1c1ccc(F)cc1)c1sccc1
MolClass #151096
HRCPIWQUZCLHSQ-UHFFFAOYSA-N
- CN1C(=O)Nc2nnc(nc2C1=O)c1ccc(Cl)cc1
MolClass #151097
RYUXYMAZPDLYTP-UHFFFAOYSA-N
- CCSCCOC(=O)C1C(C2=COc3ccc(C)cc3C2=O)C2C(=O)CC(C)(C)CC=2NC=1C
MolClass #151098
GFHDNHMPNXAMIZ-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc2c(=O)n(CCCC(=O)Nc3sc(C)nn3)c(=O)c21
MolClass #151099
PPMVENZPUJCTHY-UHFFFAOYSA-N
- OC(=O)c1nn(c2ccccc2)c(=O)c1=Cc1sccc1
MolClass #151100
IFFHYHVRFYCZAR-UHFFFAOYSA-N
- CCCCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1
MolClass #151101
GOVJZNXKZWKGHC-UHFFFAOYSA-N
- CCc1ccc(cc1)c1c(O)c2ccccc2c2nc3ccccc3nc21
MolClass #151102
DDACNVWKVKLBFF-UHFFFAOYSA-N
- CC1CCc2sc3ncnc(NC(=O)COc4ccc(Cl)cc4C)c3c2C1
MolClass #151103
GPSZAIULUANNBJ-UHFFFAOYSA-N
- CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1
MolClass #151104
AYCLZHASLSDNAO-UHFFFAOYSA-N
- CC(C)(C)c1cc(C=C2SC(=S)NC2=O)cc(c1O)C(C)(C)C
MolClass #151105
WBDPSYDYYOULLK-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)c1cc(nc2sc(C(O)=O)c(N)c21)c1ccccc1
MolClass #151106
VCGFGGBFFAJLGD-UHFFFAOYSA-N
- Clc1ccc(NC2n3c4ccccc4nc3C(C#N)=C3CCCC3=2)cc1
MolClass #151107
TYEDLCIGHFYJKF-UHFFFAOYSA-N
- CC1C(Cc2ccccc2)=C(N2CCOCC2)n2c3ccccc3nc2C=1C#N
MolClass #151108
IMUPTBYRAYJVIF-UHFFFAOYSA-N
- CC1(C)Cc2c(CS1)c(nc1sc(c(N)c21)C(=O)c1ccccc1)N1CCOCC1
MolClass #151109
RHEPEKDYWDZCLZ-UHFFFAOYSA-N
- COc1cc2nc(n(c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2cc1OC)c1cccnc1
MolClass #151110
BZHFCAIAPZWHDI-UHFFFAOYSA-N
- Cc1ccc(cc1)C1=Nc2ccccc2C(=O)N1CCCn1ccnc1
MolClass #151111
CENBTWLOCOPWCJ-UHFFFAOYSA-N
- O=C1N(Cc2occc2)C(Cn2c(=O)c3ccccc3c2=O)=Nc2ccccc12
MolClass #151112
VAUJNXMUFFVKPL-UHFFFAOYSA-N
- COc1ccc(cc1)N1C(=O)c2ccccc2N=C1Cn1c(=O)c2ccccc2c1=O
MolClass #151113
ZXOGMFSXRWAZPB-UHFFFAOYSA-N
- O=C1N(CCCn2ccnc2)C(CCCn2c(=O)c3ccccc3c2=O)=Nc2ccccc12
MolClass #151114
YBNRLCUXQBXSJX-UHFFFAOYSA-N
- Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1
MolClass #151115
PHRRSLBTVPEKNL-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)c1sc2nc(cc(c3sccc3)c2c1N)c1sccc1
MolClass #151116
OGPOXTCGWWSIOM-UHFFFAOYSA-N
- COC(=O)C1C(c2sccc2)C2C(=O)CCCC=2OC=1N
MolClass #151117
CAMIZEHKPUFZKX-UHFFFAOYSA-N
- NC1OC2C(CCCC=2C(c2cscc2)C=1C#N)=Cc1cscc1
MolClass #151118
KRRIHIXTTXDORR-UHFFFAOYSA-N
- OC(=O)CCC1=Nc2ccccc2NC1=O
MolClass #151119
HROJWOXFEZYMGL-UHFFFAOYSA-N
- CC1(C)C(=O)OC(c2ccc(Br)cc2)C2(CCCCC2)C1=O
MolClass #151120
SXOVKGZOQVTZBV-UHFFFAOYSA-N
- COC(=O)c1ccc(cc1)C1NC(=O)c2c(N1)sc1CN(C)CCc12
MolClass #151121
MJTVBZTYQRRTCB-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=Cc1occc1)c1cccc(c1)C(O)=O
MolClass #151122
AJVPWHWNMOSOJG-UHFFFAOYSA-N
- COc1ccc(OC)c(Nc2nc3nonc3nc2Nc2cccc(Br)c2)c1
MolClass #151123
WRYICVOGEPNDKU-UHFFFAOYSA-N
- Cc1ccc2OC=C(C3NC(CS3)C(O)=O)C(=O)c2c1
MolClass #151124
CCXCKWUAHXLOMS-UHFFFAOYSA-N
- CCOC(=O)C1C(c2ccc(O)cc2)C2C(=O)c3ccccc3C=2NC=1C
MolClass #151125
RPUFWMDMKAQHTF-UHFFFAOYSA-N
- Cc1ccccc1S(=O)(=O)NC1OC(=O)C(Br)=C1Br
MolClass #151126
ZMNIVOBVRWFEPW-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)c1ccc2ccccc2n1
MolClass #151127
KLNWLOCDPWWNDS-UHFFFAOYSA-N
- COc1ccc(cc1)N(CC(O)Cn1c2ccccc2c2ccccc12)S(C)(=O)=O
MolClass #151128
UUVGBZCAFLGQMI-UHFFFAOYSA-N
- CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc12)Cc1occc1
MolClass #151129
OQAFDLPAPSSOHY-UHFFFAOYSA-N
- CN(C)c1ccc(Sc2sc(N)nn2)cc1
MolClass #151130
LASANOMUVDSNPY-UHFFFAOYSA-N
- NC(=O)c1nn2C(CC(Nc2c1Br)c1ccccc1)C(F)(F)F
MolClass #151131
NDKUFWPFSYUQNN-UHFFFAOYSA-N
- CCOC(=O)c1cnn2C(=CC(=Nc21)c1ccc(C)cc1)C(F)(F)F
MolClass #151132
KYKWECGLHDOQEI-UHFFFAOYSA-N
- FC(F)(F)C1CC(Nc2cc(nn12)C(=O)Nc1cccnc1)c1ccc(Cl)cc1
MolClass #151133
GWQFTKOAXPTZAS-UHFFFAOYSA-N
- CC(=O)Oc1ccc2C(=O)OC(COc3ccc(C)c(C)c3)=Nc2c1
MolClass #151134
ZLWXZJZPRXSBEH-UHFFFAOYSA-N
- CCOC(=O)c1ccccc1Nc1cn(C(C)=O)c2ccccc12
MolClass #151135
SYRQXXIWUCYMTK-UHFFFAOYSA-N
- Fc1ccccc1Cn1c(=O)c(=C2SC(=S)N(CC=C)C2=O)c2ccccc12
MolClass #151136
RTSBCDQUWLJBPR-UHFFFAOYSA-N
- Cc1cc(C)n(n1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
MolClass #151137
JTPJFAKVLLZASF-UHFFFAOYSA-N
- Clc1ccc(Sc2ccccc2C=C2SC(NC2=O)=Nc2ccccc2)cc1
MolClass #151138
ISEZDGRLXZYELG-UHFFFAOYSA-N