Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CCOC(=O)c1c(C)n(c2ccc(cc2)N(CC)CC)c2c3ccccc3c(O)cc21
MolClass #150939
WEHYXLNETGENJT-UHFFFAOYSA-N
- CCOC(=O)c1sc2nc(N3CCOCC3)c3CN(C)C(C)(C)Cc3c2c1N
MolClass #150940
CPCSUYJJFHVSJK-UHFFFAOYSA-N
- Cc1ccc2N=C(NN=C(COc3ccccc3)c2c1)c1ccc(Br)cc1
MolClass #150941
BBJJLXMOZAUIFX-UHFFFAOYSA-N
- CCOC(=O)c1sc2nccc3N(C=Nc1c23)c1ccccc1
MolClass #150942
DUYMONVNAZERRX-UHFFFAOYSA-N
- COc1ccccc1C(=O)OCCCNC1=NS(=O)(=O)c2ccccc12
MolClass #150943
QJVKTZOFZVQYTE-UHFFFAOYSA-N
- CCCCOC(=O)CN1C(=N)N(CCN2CCOCC2)c2ccccc12
MolClass #150944
LGUTYYMXMUAHRJ-UHFFFAOYSA-N
- Clc1ccc(NC2=Nc3nonc3n3nnnc32)cc1
MolClass #150945
SGFMYRZSYAEVHJ-UHFFFAOYSA-N
- Oc1ccccc1C1CC(=Nc2ccccc2N=1)C(F)(F)F
MolClass #150946
QXJRPHTUYGCLAZ-UHFFFAOYSA-N
- Cc1cc(C)c2SC(=CC(=O)c2c1)c1ccccc1
MolClass #150947
CLRJZYLQRVYHTD-UHFFFAOYSA-N
- CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)NC3(Oc4ccc(Cl)cc4O3)C(F)(F)F)cc21
MolClass #150948
BZONVHRWRYQTLH-UHFFFAOYSA-N
- CCC1(C)Cc2c(CO1)sc1N=C(SCc3ccccc3)N(C(=O)c21)c1ccc(OC)cc1
MolClass #150949
UENDPOJZLZJZOA-UHFFFAOYSA-N
- CCC(C)(C)C1CCC2(CC1)NC(=O)c1ccccc1O2
MolClass #150950
XVPMGTSPEKFRCS-UHFFFAOYSA-N
- COc1ccccc1C1=COc2c(CN(C)C)c(O)ccc2C1=O
MolClass #150951
ZXEHNIGPWQUWCN-UHFFFAOYSA-N
- CCOC(=O)c1c(C)n(C)c2c1cc(O)c1n(nc(c3ccccc3)c12)c1ccccc1
MolClass #150952
OZFHHGNIMPSMIY-UHFFFAOYSA-N
- CC(=O)c1c(C)oc2c1cc(O)c1n(nc(c3ccccc3)c21)c1ccccc1
MolClass #150953
YXKUXMVOGNCRKX-UHFFFAOYSA-N
- CC(C)C1C(NC(CC1(O)c1ccc(F)cc1)c1ccccc1)c1ccccc1
MolClass #150954
QTRIGFJYNKGEIO-UHFFFAOYSA-N
- CCOC(=O)C1C2CC(C)(NC1=O)Oc1ccccc21
MolClass #150955
IHQXVDBXZHZRFG-UHFFFAOYSA-N
- CCOC(=O)c1ccc2n(CCN(Cc3ccccc3)Cc3ccccc3)c3C(=O)CCCCc3c2c1
MolClass #150956
SSHKUAMKLXSIDI-UHFFFAOYSA-N
- CCOc1ccc(Nc2scc(n2)C2(C)CC(CC(C)C)C(=O)O2)cc1
MolClass #150957
QDLPUUJKFFWQIR-UHFFFAOYSA-N
- CNS(=O)(=O)c1cc(ccc1C)c1nnc(Nc2ccc(cc2)C(=O)OC)c2ccccc21
MolClass #150958
WQSKDEGPDCTPOY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(O)c(C=c2oc(=O)c3C(=O)NC(C)=Cc23)c1
MolClass #150959
QENRPSZYWHCPPE-UHFFFAOYSA-N
- CCOc1ccc(cc1)N(C(=N)Nc1nc(C)cc(C)n1)S(=O)(=O)c1ccccc1
MolClass #150960
BLPCMULFNDTTIQ-UHFFFAOYSA-N
- CC(C)CCN1C=C(C(=S)c2ccccc12)c1ccc2ccccc2n1
MolClass #150961
KNXHKMICLFQONF-UHFFFAOYSA-N
- COC(=O)C1SC(SC=1C(=O)OC)=C1C(=S)C(C)(C)N(C(=O)C2CC2)c2ccc(C)cc21
MolClass #150962
QBPSZUJLKPDOAT-UHFFFAOYSA-N
- CC1=Cc2nnc(SCc3ccccc3F)n2c2ccccc12
MolClass #150963
IZNIDVBNZMLBJL-UHFFFAOYSA-N
- CCOc1ccc(cc1)n1c(C)c2C(C)=Nn3cc(cc3c2c1C)c1ccccc1
MolClass #150964
AAMJVYWVXNDRAG-UHFFFAOYSA-N
- O=C(COc1ccccc1)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12
MolClass #150965
COCZJZQRFYWGBU-UHFFFAOYSA-N
- CCOC1=CC=CC(=O)c2c(C)n(c(C)c12)c1ccc(OC)cc1
MolClass #150966
UDGSUJVSNJZSDG-UHFFFAOYSA-N
- Cc1ccc(O)c(c1)C1CC(=Nc2ccccc2N=1)c1cccc(F)c1
MolClass #150967
INTMPPVHJFEXKT-UHFFFAOYSA-N
- CCC1C(OC(=O)C2(CCCCC2)C1=O)c1ccc(F)cc1
MolClass #150968
GXIPECVEQGBITQ-UHFFFAOYSA-N
- CCOC(=O)c1c(O)nc2c(oc3ccccc32)c1c1ccccc1
MolClass #150969
GGKFVOOJBIBBBR-UHFFFAOYSA-N
- COc1ccc(NC(=O)CCN2CCN(CC2)CC=Cc2ccccc2)cc1
MolClass #150970
CNYDEGWAAROCKF-UHFFFAOYSA-N
- O=C(c1sc2nccc3N(Cc4ccccc4)N=Nc1c23)C12CC3CC(CC(C3)C1)C2
MolClass #150971
ZCLNZGAKEDGDLB-UHFFFAOYSA-N
- CCOC(=O)CSC1=Nc2sc(c(C)c2C(=O)N1CCc1ccccc1)C(=O)N1CCCC1
MolClass #150972
PNRMCBYAJCRGLQ-UHFFFAOYSA-N
- Fc1ccc(cc1)c1nc2C(=O)Oc3ccccc3c2nc1c1ccc(F)cc1
MolClass #150973
NSFORUQLWNTRGP-UHFFFAOYSA-N
- COC(=O)c1ccc2C(=O)N(CCc3ccc(cc3)S(N)(=O)=O)C(SCC(=O)Nc3ccc(cc3)N(C)C)=Nc2c1
MolClass #150974
VTMASXBCVHZKKO-UHFFFAOYSA-N
- Oc1cc(CC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c2ccccc12
MolClass #150975
XIPMFZOESIKVRJ-UHFFFAOYSA-N
- CN(C)CC(C)(C)CNS(=O)(=O)c1cccc2nsnc21
MolClass #150976
LUNJJVCCVCCFEW-UHFFFAOYSA-N
- O=C1C2CN(CNC=2Sc2ccccc12)Cc1ccccc1
MolClass #150977
ZEOVCKGFJJMSFC-UHFFFAOYSA-N
- CCN1C(=O)Nc2ccc3c(=O)c4ccccc4c(=O)c3c12
MolClass #150978
PAWXONRBXDAKFX-UHFFFAOYSA-N
- CN(C)c1cc(Nc2ccc(C)cc2)c2c(=O)c3ccccc3c3onc1c32
MolClass #150979
SBYIJBGGJVBVGV-UHFFFAOYSA-N
- OC(=O)c1cc(nn1)c1cnc2ccccc21
MolClass #150980
QVUYRQMTZXLMMD-UHFFFAOYSA-N
- COc1ccccc1N1C(=O)N(C(=O)C(=Cc2occc2)C1=O)c1ccccc1OC
MolClass #150981
HVYDLKCGAIQVTO-UHFFFAOYSA-N
- CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1
MolClass #150982
DFLMMOATSAMMKP-UHFFFAOYSA-N
- CC(C)(C)NC(=O)c1cc(nc2ccccc21)c1cc(C(=O)NC(C)(C)C)c2ccccc2n1
MolClass #150983
LRVJKNVRNPERBI-UHFFFAOYSA-N
- CCCN(CCC)CN1C(=S)Oc2ccccc12
MolClass #150984
FLRKLNJHRNGJNJ-UHFFFAOYSA-N
- Brc1cc(NC2CCCCC2)c2c(=O)c3ccccc3c3ncnc1c32
MolClass #150985
RHGBOLSOUMFFPD-UHFFFAOYSA-N
- Nc1ncnc2n(CC(O)CO)cnc12
MolClass #150986
GSLQFBVNOFBPRJ-UHFFFAOYSA-N
- OC1CCN(CC1)CC(=O)N1c2ccccc2Sc2ccc(cc12)C(F)(F)F
MolClass #150987
UVDALKNVPCVLTL-UHFFFAOYSA-N
- Oc1c(CN2CCN(CC2)Cc2ccc3cccnc3c2O)ccc2cccnc21
MolClass #150988
LOSGJNZYKIXCBE-UHFFFAOYSA-N
- O=C(Nc1ccccn1)c1cccc(n1)C(=O)Nc1ccccn1
MolClass #150989
IMAMNPVPEILVEC-UHFFFAOYSA-N
- Nc1ccc2nc(Nc3sc4cc(N)ccc4n3)sc2c1
MolClass #150990
MAXGJDDZCGPFJF-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C1C2C(ON1c1ccccc1)C(=O)N(Cc1ccccc1)C2=O
MolClass #150991
PFRSABFPMWBXNL-UHFFFAOYSA-N
- O=C1Oc2ccccc2C=C1c1csc(Nc2ccccc2)n1
MolClass #150992
CBDWBPQGLFDFOG-UHFFFAOYSA-N
- NC1N=CN(CC(O)CO)C2=NC(=NC=12)N1CCOCC1
MolClass #150993
FIDXOFVXFWRKBH-UHFFFAOYSA-N
- CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c1oc(cc1)C(=O)OCC
MolClass #150994
MMHBEZJFCXQZKS-UHFFFAOYSA-N
- O=C(NC1CCCCC1)Oc1ccc2OC(=O)Sc2c1
MolClass #150995
IKWPSQJPUDZVKR-UHFFFAOYSA-N
- Cc1ccc(Oc2ccc(cc2)c2nc(N)nc(N)n2)cc1C
MolClass #150996
RDOIDHBREUYMGF-UHFFFAOYSA-N
- CCc1sc2ncnc(NCCCC(O)=O)c2c1
MolClass #150997
UISYYGNHKBJWIF-UHFFFAOYSA-N
- CSCCC(Nc1ncnc2c1oc1ccccc12)C(O)=O
MolClass #150998
KTIANZQLGPIGIM-UHFFFAOYSA-N
- COc1ccccc1C(=O)Nc1sc2c3sc(C)nc3ccc2n1
MolClass #150999
XEHPRZRYQQLMBM-UHFFFAOYSA-N
- Nc1ccc(Oc2ccc3nc(c4ccccn4)c(nc3c2)c2ccccn2)cc1
MolClass #151000
UEGAZOOLTJULBA-UHFFFAOYSA-N
- COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1
MolClass #151001
HKRNYOZJJMFDBV-UHFFFAOYSA-N
- Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32
MolClass #151002
RFPPNLJKCIUDAU-UHFFFAOYSA-N
- CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O
MolClass #151003
DDMQVXQAVRAZKW-UHFFFAOYSA-N
- Oc1cc(c2ncnc3c4ccccc4c(=O)c1c32)S(O)(=O)=O
MolClass #151004
FBXWZGUXNBEQGN-UHFFFAOYSA-N
- C(CN1CCOCC1)Cn1c2ccccc2c2ccccc12
MolClass #151005
FSCCHAOQJAMNDN-UHFFFAOYSA-N
- COc1ccccc1Nc1nc(ncc1F)N1CCOCC1
MolClass #151006
LWSXVFNUMJXYEJ-UHFFFAOYSA-N
- Cc1cccc(c1)N1C=C(NC1=S)c1ccccc1
MolClass #151007
UUHLWJROIFBMHE-UHFFFAOYSA-N
- COc1ccc(c(O)c1)c1nc(N)ncc1c1ccc2OCCOc2c1
MolClass #151008
LHDQPGHKAKQRCT-UHFFFAOYSA-N
- C1c2ccccc2n2cc(nc12)c1ccccc1
MolClass #151009
QSUIBTYKNVCBOP-UHFFFAOYSA-N
- CN1N(C)c2ccccc2C(C1=O)(c1ccc(C)cc1)c1ccc(C)cc1
MolClass #151010
BPUVQGUHUUKLRB-UHFFFAOYSA-N
- OC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
MolClass #151011
GZWYJHUJOLOMKY-UHFFFAOYSA-N
- COc1ccc2C=C(C(=O)Oc2c1)c1csc(Nc2ccc(F)cc2)n1
MolClass #151012
DANLMZNIFLGAFC-UHFFFAOYSA-N
- Nc1sc2cc(ccc2n1)c1oc2ccccc2n1
MolClass #151013
MDRFRNBHBAVMDP-UHFFFAOYSA-N
- S=c1oc(cc1=CN1CCCCC1)c1ccccc1
MolClass #151014
HNNJIAJYHGWCMT-UHFFFAOYSA-N
- O=C1C(CCc2sccc21)=Cc1ccccc1
MolClass #151015
JUKDNIDFAUQXSX-UHFFFAOYSA-N
- Cc1ccc(NC(=O)c2cccc3nc4ccccc4nc32)cc1
MolClass #151016
APMQEEUVVAQOSL-UHFFFAOYSA-N
- OC(=O)CCCN1C(=S)SC(=Cc2occc2)C1=O
MolClass #151017
GVNQGVLYSOUCNH-UHFFFAOYSA-N
- COc1cc2CC(C)(C)N3C(=O)c4ccccc4N=C3c2cc1OC
MolClass #151018
ANHMBGYPNFTSIP-UHFFFAOYSA-N
- Cc1cc(C)c2ccc(C=Cc3ccccc3N)nc2c1O
MolClass #151019
IAUYNRXPNUEEHD-UHFFFAOYSA-N
- CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc2cccnc12
MolClass #151020
QPDFJASBWQRBQD-UHFFFAOYSA-N
- COC(=O)Nc1n2C=C(C)C=Cc2nc1c1ccccc1
MolClass #151021
IPVVISINZFBWEG-UHFFFAOYSA-N
- NC(=O)c1c2CCCCc2sc1NC(=O)COc1ccc(Cl)cc1
MolClass #151022
GKXYBIXXKBGULS-UHFFFAOYSA-N
- C1CCN(CC1)CC1=Nc2ccccc2c2nc3ccccc3n12
MolClass #151023
HWMHNDMGBOYMBQ-UHFFFAOYSA-N
- O=C1NC(=Nc2ccccc12)C1=Cc2ccccc2OC1=O
MolClass #151024
LSTGGMRIDCOATB-UHFFFAOYSA-N
- Clc1ccc2OC(=O)C(=Cc2c1)C1NC(=O)c2c3CCCCc3sc2N=1
MolClass #151025
CDNFYFIHLFTJPJ-UHFFFAOYSA-N
- CCN1C(=O)C(=C(O)c2ccccc12)C1NC(=O)c2ccccc2N=1
MolClass #151026
ZOXBBYFIKXVHNE-UHFFFAOYSA-N
- Fc1ccc(cc1)C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1
MolClass #151027
IMSNWRMLXLBTEF-UHFFFAOYSA-N
- O=C1NC(=Nc2ccccc12)C1=Cc2c(OC1=O)ccc1ccccc12
MolClass #151028
LKQONAXYUDYGIR-UHFFFAOYSA-N
- O=C(CSc1nc(ccc1C#N)c1sccc1)C1=Cc2ccccc2OC1=O
MolClass #151029
GPKIWMMVVWRVFQ-UHFFFAOYSA-N
- CCOC(=O)c1c2CCCCc2sc1N=C1Oc2cc(O)ccc2C=C1C(N)=O
MolClass #151030
IRGUODDUFVAEDP-UHFFFAOYSA-N
- CCCS(=O)(=O)c1c2n(C=CC=C2N)c(C(=O)c2ccc(OC)cc2)c1S(=O)(=O)CCC
MolClass #151031
LOUKECMLPXHWPH-UHFFFAOYSA-N
- Cc1nonc1NC(=O)OCC1CCCO1
MolClass #151032
JTYDHWZVFPCMBP-UHFFFAOYSA-N
- OC(=O)C1C2CC=CC2c2cc(Br)cc3C4C=CCC4CN1c32
MolClass #151033
LBDYSHXIVYPQCI-UHFFFAOYSA-N
- CCS(=O)(=O)CCc1sc(NC(=O)Nc2cccc(c2)C(F)(F)F)nn1
MolClass #151034
SOLAZIGARNBBPE-UHFFFAOYSA-N
- Clc1c(sc2ccccc12)C1OC(=O)c2ccccc2N=1
MolClass #151035
MRBCZBKLMMPRIY-UHFFFAOYSA-N
- CCN(C1CCCCC1)C(=O)c1sc(N)c(C#N)c1C
MolClass #151036
FIXCYLAWEYEBRW-UHFFFAOYSA-N
- CCCCSc1nnc2c(OC3(Nc4ccccc42)C(=O)Nc2ccc(F)cc23)n1
MolClass #151037
RRMDCYPDTNKKPR-UHFFFAOYSA-N
- CCN1c2ccccc2C=CC1=C1OC(=S)N(C)C1=O
MolClass #151038
MVZSPWRLLAHZIO-UHFFFAOYSA-N