Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1oc(cc1C(=O)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1ccccc1
MolClass #154939
NXCKJEBIJZCKFI-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NC(=O)c2cc(oc2C)C(C)(C)C)cc1
MolClass #154940
RPWZBHXDPSODSN-UHFFFAOYSA-N
- CN(C)S(=O)(=O)c1oc(C)c(c1)C(O)=O
MolClass #154941
DUFCMRCMPHIFTR-UHFFFAOYSA-N
- CCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N
MolClass #154942
AMLDTLOMGKPZBE-UHFFFAOYSA-N
- COc1c(Br)cc(cc1Br)C(N)=NOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
MolClass #154943
RSIAQMGOUNZDJA-UHFFFAOYSA-N
- Clc1ccc(OCC#N)c(Cl)c1
MolClass #154944
QSDMPLNZSJLFRM-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)c1nnc(S)n1c1cccc(c1)C(F)(F)F
MolClass #154945
BKYNVRSVBTXYKH-UHFFFAOYSA-N
- NC(Cc1cccc2ccccc12)=NO
MolClass #154946
NWWCOKUDFCFADE-UHFFFAOYSA-N
- [O-][N+](=O)c1oc(cc1)C(=O)NC(=S)Nc1ccc(Cl)cc1
MolClass #154947
RVFTXZSXXCSNQQ-UHFFFAOYSA-N
- NC(=NOC(=O)C(Cl)Cl)c1cccc(Cl)c1Cl
MolClass #154948
OZENVOOQXSMRMH-UHFFFAOYSA-N
- NC(=S)COc1ccccc1Cl
MolClass #154949
YVAJKXSZBMTZMX-UHFFFAOYSA-N
- CC(C)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(F)(F)F)cc1
MolClass #154950
DMNZLROAKJDWSG-UHFFFAOYSA-N
- CCn1nc(C)cc1C(O)=O
MolClass #154951
VFMGOJUUTAPPDA-UHFFFAOYSA-N
- [O-][N+](=O)c1sc(Sc2nnc(O)n2CCCCC)nc1
MolClass #154952
BQXDTLJZOASCNB-UHFFFAOYSA-N
- Cc1cccc(Cn2c(C)c(C)c(c2N)S(=O)(=O)c2ccccc2)c1C
MolClass #154953
CHUFDKIPXJNQEA-UHFFFAOYSA-N
- CCCS(=O)(=O)c1c(C)c(C)n(Cc2ccccc2)c1N
MolClass #154954
BBWNOTSOEGLEHY-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1Sc1nnc(n1C)c1csc(C)n1)C(F)(F)F
MolClass #154955
YWXBLWVXJCYSRO-UHFFFAOYSA-N
- NC(=S)NN=Cc1sccc1
MolClass #154956
YNTKURSKMLATKI-UHFFFAOYSA-N
- CCOC(=O)c1sc(nc1O)c1ccc(C)cc1
MolClass #154957
HTQNUGGPEURDFS-UHFFFAOYSA-N
- NC(=S)CS(=O)(=O)c1ccc(cc1)C(F)(F)F
MolClass #154958
QLZWOMZLTKOQLK-UHFFFAOYSA-N
- NC(=NO)c1csc(n1)c1ccc(F)cc1F
MolClass #154959
GHPGODRHTJYHPC-UHFFFAOYSA-N
- NC(=NOC(=O)c1oncc1)c1ccc(cc1)C(F)(F)F
MolClass #154960
WHQQUUVIHQOHHD-UHFFFAOYSA-N
- CCOC(=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
MolClass #154961
TUPASNXVBALDOQ-UHFFFAOYSA-N
- FC(F)(F)Oc1ccc(cc1)c1noc(CSc2ccc(Br)cc2)n1
MolClass #154962
WHERGGDBQTZUHY-UHFFFAOYSA-N
- FC(F)(F)c1ccc(nc1)n1cncn1
MolClass #154963
LUWGRVMBUSNLRR-UHFFFAOYSA-N
- NC(=S)NN=Cc1ccccc1
MolClass #154964
UYHCMAZIKNVDSX-UHFFFAOYSA-N
- CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
MolClass #154965
DOKBWWZTDKYSBF-UHFFFAOYSA-N
- CC(C)(C)c1nccc(n1)C1=NN(C=CC1=O)c1ccc(F)cc1
MolClass #154966
ALKLOLFPIDAQSZ-UHFFFAOYSA-N
- CCOC(=O)CSc1nc2cc(cnc2n1C)C(F)(F)F
MolClass #154967
SBZJQYIQBBWHEK-UHFFFAOYSA-N
- CN(C)C=C(Sc1ccc(Cl)cc1)C(C)=O
MolClass #154968
SGYJFBFGCLHJJI-UHFFFAOYSA-N
- CN(C)C=C(Sc1nnc(n1C)C(F)(F)F)C(C)=O
MolClass #154969
DAADIOHTLFZICI-UHFFFAOYSA-N
- COC(OC)c1ccc(C#N)c(S)n1
MolClass #154970
LUCKKEJFFWYHFJ-UHFFFAOYSA-N
- COC(OC)c1cc(O)nc(S)n1
MolClass #154971
VNDSDTFFQWATLN-UHFFFAOYSA-N
- CC(C)NC(=O)n1nccc1c1c(C)onc1c1ccc(Cl)cc1
MolClass #154972
RQZHRQDYTBNDLO-UHFFFAOYSA-N
- Cc1noc(N)c1C(N)=S
MolClass #154973
JCHIRTNOMMLNPL-UHFFFAOYSA-N
- CC(=NO)C1Sc2nc(nn2C=1C)C(F)(F)F
MolClass #154974
NSLSMZHEJZFSJN-UHFFFAOYSA-N
- Clc1ccc(Oc2ccc(cn2)C#N)cc1
MolClass #154975
DAHIOIPBXNVSIW-UHFFFAOYSA-N
- NC(=S)c1ccc(Oc2ccc(Cl)cc2)nc1
MolClass #154976
CGDMQQUHBPAYBT-UHFFFAOYSA-N
- O=C1Oc2ccccc2N1Cc1cccc(c1)C#N
MolClass #154977
GZGXPVQBWUZVQJ-UHFFFAOYSA-N
- CC(C)(C)NC(=O)N1CCN(CC1)c1sc2cc(Cl)ccc2n1
MolClass #154978
PANABARNZMYIGH-UHFFFAOYSA-N
- Cc1ccc(cc1F)C(N)=NO
MolClass #154979
RCNTZYAQXVFCBQ-UHFFFAOYSA-N
- NNC(=S)Nc1ccc(cc1)C(F)(F)F
MolClass #154980
NWPGZYRPTJGBPI-UHFFFAOYSA-N
- Sc1nnc(n1c1ccc2OCCOc2c1)c1occc1
MolClass #154981
PCEBFLJWTODZGD-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1Oc1ccc(Cl)cc1Cl)C(=O)OCC
MolClass #154982
GLGIZLCOLIUJJS-UHFFFAOYSA-N
- COc1ccc(OCC(N)=O)cc1
MolClass #154983
KUPMGNARMIATFA-UHFFFAOYSA-N
- Fc1cccc(c1)C(=O)CSc1nnc(n1c1ccc2OCCOc2c1)c1occc1
MolClass #154984
GUAQHTGOJFEURF-UHFFFAOYSA-N
- Cc1cccc(Cn2nc(cc2C(O)=O)C(C)(C)C)c1
MolClass #154985
GLRZXTWTYLYWEX-UHFFFAOYSA-N
- CC(C)(C)c1cc(n(Cc2ccc(F)cc2)n1)C(=O)NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
MolClass #154986
LOZABAIVGLXTBL-UHFFFAOYSA-N
- CCOC(=O)CSc1nnc(n1C1CCCCC1)c1cc(nn1Cc1cccc(C)c1)C(C)(C)C
MolClass #154987
FIRBGYQSYMIZAO-UHFFFAOYSA-N
- OCCCCNC(=O)OCC1c2ccccc2c2ccccc12
MolClass #154988
UJTTUOLQLCQZEA-UHFFFAOYSA-N
- Cc1onc(c2c(Cl)cccc2Cl)c1c1scc(n1)c1ccc2OCCOc2c1
MolClass #154989
CFGLYEAYWXDFCF-UHFFFAOYSA-N
- Cc1cc(C)c(Cn2nc(cc2C(=O)Nc2cccc(c2)C(F)(F)F)C(C)(C)C)c(C)c1
MolClass #154990
MBELFHCSBQRRJJ-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(CC(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)C(O)=O)cc1
MolClass #154991
WAVZGLHNBIGPRK-UHFFFAOYSA-N
- Clc1ccc(NC(=O)c2ccccc2)cc1Cl
MolClass #154992
JMMLZWNYIVVPOH-UHFFFAOYSA-N
- Clc1cccc(C(=O)Nc2cccnc2)c1Cl
MolClass #154993
KANCFDSDRCOWMN-UHFFFAOYSA-N
- COc1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cn1
MolClass #154994
TUASFENAZAYIAS-UHFFFAOYSA-N
- CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1
MolClass #154995
RHYJFJQTXCWGOX-UHFFFAOYSA-N
- CCN(C(=S)Nc1ccc(OC)cc1)c1ccccc1
MolClass #154996
GIGCTMMGDICXAQ-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)N1CCN(CCOc2ccccc2)CC1
MolClass #154997
POXOKTBHWDKHAX-UHFFFAOYSA-N
- CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl
MolClass #154998
XSICHYPLRKSTCA-UHFFFAOYSA-N
- CN1C(=S)Nc2cc(ccc12)C(F)(F)F
MolClass #154999
VTJJMKSHOXXMIK-UHFFFAOYSA-N
- FC(F)(F)c1cccc(CSc2sc(S)nn2)c1
MolClass #155000
GYRMUGAZBJIPHZ-UHFFFAOYSA-N
- FC(F)(F)Oc1ccccc1NCN1C(=O)CCC1=O
MolClass #155001
PRHPMJOTAVXRFR-UHFFFAOYSA-N
- CCc1ccccc1NC(C)=O
MolClass #155002
ZXOVAGUQXNXKHF-UHFFFAOYSA-N
- CC(=NO)c1ccc2c(c1)C(C)(C)CCC2(C)C
MolClass #155003
GTSIYLVKCYDJHQ-UHFFFAOYSA-N
- CCSc1sc(N)nn1
MolClass #155004
VWRHSNKTSSIMGE-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
MolClass #155005
XDPAFNJUKBYWBZ-UHFFFAOYSA-N
- CCCc1ccc(cc1)C(C)=NO
MolClass #155006
MXHLSFASFWJLBF-UHFFFAOYSA-N
- CC(C)(C)OC(=O)N1CCC(CC1)C(N)=O
MolClass #155007
YHFUWPUJUMZXBD-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Sc2ccc(C)cc2)c(C=C2SC(=S)NC2=O)c1
MolClass #155008
CSKDDJUGOQNWLT-UHFFFAOYSA-N
- O=C1CCC(=NN1)c1sccc1
MolClass #155009
SLIODHPLYGIMCY-UHFFFAOYSA-N
- N#CC(N1CCCCC1)c1ccccc1
MolClass #155010
IXQJQHORYHYKBD-UHFFFAOYSA-N
- C(COc1ccccn1)Oc1ccccn1
MolClass #155011
KDEDFYIELMSARI-UHFFFAOYSA-N
- CCOC(=O)c1sc(nc1C(=O)OCC)c1ccccc1
MolClass #155012
GTBUMYTXKVYWHL-UHFFFAOYSA-N
- CCCC(CC(O)=O)(C(O)=O)c1ccccc1
MolClass #155013
AOLREBWZLIOCII-UHFFFAOYSA-N
- O=C1CC(Nc2ccccc2)C=C1Nc1ccccc1
MolClass #155014
WZOBYHDFQLGFPY-UHFFFAOYSA-N
- [BrH-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1
MolClass #155015
BHHADRJNYLDPRQ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SCC=1COC(N)=O)C(NC(=O)C(=NOC)c1occc1)C2=O
MolClass #155016
URDOHUPGIOGTKV-UHFFFAOYSA-M
- Cl.CC(C)NC1=C(C)N(C)N(C1=O)c1ccccc1
MolClass #155017
WJPVTNJDDFIBKU-UHFFFAOYSA-N
- [IH-].CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
MolClass #155018
CXWLSFBGNOCGGQ-UHFFFAOYSA-O
- CN1N=C(SC1=NC(C)=O)S(N)(=O)=O
MolClass #155019
FLOSMHQXBMRNHR-UHFFFAOYSA-N
- COc1ccc2Sc3ccccc3N(CC(C)CN(C)C)c2c1.OC(=O)C=CC(O)=O
MolClass #155020
IFLZPECPTYCEBR-UHFFFAOYSA-N
- O.O.O.[Na+].[Na+].[O-]c1cc2Oc3c([Hg]O)c([O-])c(Br)cc3C3(OC(=O)c4ccccc43)c2cc1Br
MolClass #155021
WDMAHHKYSMPLPV-UHFFFAOYSA-K
- [Na+].[O-]c1ccc(cc1CC=C(C)C)C(=O)NC1C(=O)Oc2c(C)c(OC3OC(C)(C)C(OC)C(OC(N)=O)C3O)ccc2C=1O
MolClass #155022
WWPRGAYLRGSOSU-UHFFFAOYSA-M
- [Na+].Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N)cc2)n1
MolClass #155023
NGIVTUVVBWOTNT-UHFFFAOYSA-N
- [IH-].[IH-].CC[N+](C)(CC)CCC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1c1ccccc1
MolClass #155024
MKCOTPVNLIDYGC-UHFFFAOYSA-O
- CCN1CC2(CCC(O)C34C5CC6C(CC(O)(C5C6OC)C(O)(C(OC)C23)C14)OC)COC
MolClass #155025
JVBLTQQBEQQLEV-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C1N2C(SC1(C)C)C(NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1)C2=O
MolClass #155026
WCMIIGXFCMNQDS-UHFFFAOYSA-M
- COc1cc(ccc1O)C(=O)OC1CC2CCC(C1)N2C
MolClass #155027
OZKTVDIYALBSMA-UHFFFAOYSA-N
- [Na+].[O-]C(=O)CC(O)CC(O)C=Cc1n(C(C)C)c2ccccc2c1c1ccc(F)cc1
MolClass #155028
ZGGHKIMDNBDHJB-UHFFFAOYSA-M
- Cl.CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12
MolClass #155029
DNTDOBSIBZKFCP-UHFFFAOYSA-N
- COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CCC(O)C21
MolClass #155030
LMFKRLGHEKVMNT-UHFFFAOYSA-N
- Cl.OC1C=C2CCN3Cc4cc5OCOc5cc4C(C1O)C32
MolClass #155031
VUVNTYCHKZBOMV-UHFFFAOYSA-N
- Cl.CC1CCCC(C)N1
MolClass #155032
PEDXCVQZZVVOGO-UHFFFAOYSA-N
- CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
MolClass #155033
KWVISVAMQJWJSZ-UHFFFAOYSA-N
- Cl.CCCCOc1ccc(OCCCN2CCOCC2)cc1
MolClass #155034
SYCBXBCPLUFJID-UHFFFAOYSA-N
- CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(=C1O)C(=O)NCN1CCCC1)C(=O)c1c(O)cccc1C3(C)O
MolClass #155035
HMEYVGGHISAPJR-UHFFFAOYSA-N
- Cl.CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
MolClass #155036
UPUDVKWQBVIKBG-UHFFFAOYSA-N
- CN1CC2(C=C)C3CC4OCC3C1C2C14C(=O)Nc2ccccc21
MolClass #155037
NFYYATWFXNPTRM-UHFFFAOYSA-N
- Cl.CN1C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1
MolClass #155038
KXPXJGYSEPEXMF-UHFFFAOYSA-N