Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CC(=O)OC1CC2C(C)(C)C(O)CC(O)C2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1
MolClass #151939
IOTBHDLEPFTSHN-UHFFFAOYSA-N
- CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1
MolClass #151940
YJXDGWUNRYLINJ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(C)C(OC)C(C)C1OC2(CCC(C)(O2)C2CCC(CC)(O2)C2OC(CC2C)C2OC(O)(CC)C(C)CC2C)CC(O)C1C
MolClass #151941
GYPNBQUSNIBSGD-UHFFFAOYSA-M
- [ClH-].[ClH-].Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21
MolClass #151942
IFUTYIJXFWYUGI-UHFFFAOYSA-P
- COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3C(CCC4(C)C3CC(=O)OC4c3cocc3)C1(C)C2=O
MolClass #151943
INDUNANCUDNZJY-UHFFFAOYSA-N
- CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC34C)C(O)=O)C2(C)CO)C(O)C(O)C1O
MolClass #151944
KEOITPILCOILGM-UHFFFAOYSA-N
- Cl.CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c2c(O)c3c(=O)c4c(O)cccc4c(=O)c3cc2C1C(=O)OC
MolClass #151945
KTSRCTOUNGGQEI-UHFFFAOYSA-N
- [ClH-].CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
MolClass #151946
PUNISJKGVJZHIR-UHFFFAOYSA-N
- [O-][N+](O)=O.Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
MolClass #151947
CRKGMGQUHDNAPB-UHFFFAOYSA-N
- [ClH-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC
MolClass #151948
MZDGEINKCSZUMC-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(CC)c1ccccc1
MolClass #151949
RHLFTMGPBSLHRS-UHFFFAOYSA-M
- COc1ccc2C3CCC4(C)C(O)CCC4C3CCc2c1
MolClass #151950
ULAADVBNYHGIBP-UHFFFAOYSA-N
- CC(C)c1ccc(C)c(C(O)=O)c1O
MolClass #151951
FNWNGQGTFICQJU-UHFFFAOYSA-N
- Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1
MolClass #151952
NZFNXWQNBYZDAQ-UHFFFAOYSA-N
- [O-][N+](=O)c1oc(cc1)C=NN1CC(=O)NC1=O
MolClass #151953
NXFQHRVNIOXGAQ-UHFFFAOYSA-N
- Oc1ccc2SC(=O)Oc2c1
MolClass #151954
SLYPOVJCSQHITR-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
MolClass #151955
GWBPFRGXNGPPMF-UHFFFAOYSA-N
- CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO
MolClass #151956
POPFMWWJOGLOIF-UHFFFAOYSA-N
- N.N.Cl[Pt]Cl
MolClass #151957
LXZZYRPGZAFOLE-UHFFFAOYSA-L
- Cl.Cl.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
MolClass #151958
WJLVQTJZDCGNJN-UHFFFAOYSA-N
- CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O.OC(=O)c1cc(ccc1O)S(O)(=O)=O
MolClass #151959
FYSVKUUNXYGFLA-UHFFFAOYSA-N
- Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
MolClass #151960
GHUUBYQTCDQWRA-UHFFFAOYSA-N
- [Na+].[O-]C(=O)c1ccccc1S[Hg]CC
MolClass #151961
RTKIYNMVFMVABJ-UHFFFAOYSA-L
- CCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC1=O
MolClass #151962
ZVYMCLIDNNTNCL-UHFFFAOYSA-N
- CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO
MolClass #151963
XSFJVAJPIHIPKU-UHFFFAOYSA-N
- Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O
MolClass #151964
XMEVHPAGJVLHIG-UHFFFAOYSA-N
- Oc1ccnc(S)n1
MolClass #151965
ZEMGGZBWXRYJHK-UHFFFAOYSA-N
- Cl.CN(C)C1C2C(O)C3C(=C)c4cccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O
MolClass #151966
VZQARNDJLLWXGL-UHFFFAOYSA-N
- CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.OC(=O)C=CC(O)=O
MolClass #151967
PMGQWSIVQFOFOQ-UHFFFAOYSA-N
- CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(O)=O)NC(=O)C(CC(O)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O)C(C)C
MolClass #151968
BJSPSQYEAXWPOK-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
MolClass #151969
ZFWFZMYQXOKWIY-UHFFFAOYSA-M
- Cl.CN(C)CCOC(=O)COc1ccc(Cl)cc1
MolClass #151970
FIVHOHCAXWQPGC-UHFFFAOYSA-N
- [ClH-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc21
MolClass #151971
HEJGWASIGNEOFE-UHFFFAOYSA-O
- [BrH-].CCCCCCCCCCCCCCCC[N+](C)(C)C
MolClass #151972
VKKLOECRFQSLGK-UHFFFAOYSA-N
- [O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
MolClass #151973
DDXORDQKGIZAME-UHFFFAOYSA-N
- [BrH-].CC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1c1ccccc1
MolClass #151974
MINDLLXZMCVPAC-UHFFFAOYSA-O
- Cl.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O
MolClass #151975
UBDNTYUBJLXUNN-UHFFFAOYSA-N
- CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3Oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCC6C(=O)C(NC5=O)C(C)C)c4=Nc32)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCC2C1=O
MolClass #151976
HWIXWKQREITWRB-UHFFFAOYSA-N
- [O-][N+](O)=O.Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
MolClass #151977
MCCACAIVAXEFAL-UHFFFAOYSA-N
- OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
MolClass #151978
PPJYSSNKSXAVDB-UHFFFAOYSA-N
- Cl.C1CN=C(Cc2ccccc2)N1
MolClass #151979
RHTNTTODYGNRSP-UHFFFAOYSA-N
- Cl.NC1(CC1)C(O)=O
MolClass #151980
WTZRHZRMLYNBRM-UHFFFAOYSA-N
- [ClH-].COc1ccc2c(c[n+](C)c3c2ccc2cc4OCOc4cc23)c1OC
MolClass #151981
QICAAJOZUNNLIK-UHFFFAOYSA-N
- [Na+].[Na+].[O-]C(=O)c1ccccc1C1=c2cc(Br)c(=O)cc2Oc2c([Hg]O)c([O-])c(Br)cc21
MolClass #151982
SQFDQLBYJKFDDO-UHFFFAOYSA-K
- BrC=C1CCC(C(=O)O1)c1cccc2ccccc21
MolClass #151983
BYUCSFWXCMTYOI-UHFFFAOYSA-N
- COC(=O)CCCOc1ccc(Cl)cc1Cl
MolClass #151984
NKXSNMCGZZWMMW-UHFFFAOYSA-N
- OC(=O)C(O)=O.Clc1ccc(CC(=O)OCCN2CCCC2)cc1Cl
MolClass #151985
DNZMGGBZEMUFGV-UHFFFAOYSA-N
- CC(=O)O[Hg]c1ccccc1
MolClass #151986
XEBWQGVWTUSTLN-UHFFFAOYSA-M
- COc1nc(NC(C)C)nc(NC(C)C)n1
MolClass #151987
ISEUFVQQFVOBCY-UHFFFAOYSA-N
- Cl.OCC1NCC(O)C1O
MolClass #151988
PZGVJCJRMKIVLJ-UHFFFAOYSA-N
- CC(=O)OC1CC2C(C)(C)C(OC(C)=O)C=CC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1
MolClass #151989
GODATXYKWYGJRN-UHFFFAOYSA-N
- CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
MolClass #151990
WVQBLGZPHOPPFO-UHFFFAOYSA-N
- CC1CCCC=CC2CC(O)CC2(O)CC=CC(=O)O1
MolClass #151991
YARPKTMEHCQHGA-UHFFFAOYSA-N
- Cl.NC1C=CN(C2OC(CO)C(O)C2O)C(=O)N=1
MolClass #151992
KCURWTAZOZXKSJ-UHFFFAOYSA-N
- [ClH-].[I+]1c2ccccc2c2ccccc12
MolClass #151993
IUTXMPRXRFQWFM-UHFFFAOYSA-N
- [Na+].[O-]C(=O)CC(CC(=O)Nc1c(C)cc(C)cc1C(=O)N1CCC2(CCCC2)CC1)c1cccc2ccccc21
MolClass #151994
POCBIGAWFDIUCL-UHFFFAOYSA-M
- CC1CCC2C(OC(=O)C2=C)C2OC2(C)CCC=1
MolClass #151995
KTEXNACQROZXEV-UHFFFAOYSA-N
- CCCCCCC(C)OC(=O)COc1ccc(Cl)cc1Cl
MolClass #151996
GJNVTNDAZUATRV-UHFFFAOYSA-N
- CCCCCCC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl
MolClass #151997
LNNVYVOLCDEYEU-UHFFFAOYSA-N
- Cl.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
MolClass #151998
WDISRLXRMMTXEV-UHFFFAOYSA-N
- NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCCS(O)(=O)=O.OCCS(O)(=O)=O
MolClass #151999
YBVNFKZSMZGRAD-UHFFFAOYSA-N
- [Na+].[O-][N+](=O)c1ccc(cc1)c1oc(cc1)C=NN1CC(=O)[N-]C1=O
MolClass #152000
KSRLIXGNPXAZHD-UHFFFAOYSA-M
- CCCSP(=O)(OCC)SCCC
MolClass #152001
VJYFKVYYMZPMAB-UHFFFAOYSA-N
- [IH-].CC[N+](CC)(CC)COc1ccc(cc1)C=Cc1ccccc1
MolClass #152002
UZYVPHSEFBJZGN-UHFFFAOYSA-N
- CC(C)(C)c1cc(C=C(C#N)C(N)=S)cc(c1O)C(C)(C)C
MolClass #152003
XRZYELWZLNAXGE-UHFFFAOYSA-N
- [BrH-].[BrH-].C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(C1=O)c32)CCCN1C(=O)c2cccc3cccc(C1=O)c32
MolClass #152004
QUCKJPCWAURTSF-UHFFFAOYSA-N
- CSc1sc(N)nn1
MolClass #152005
PCLAZAJARAIGGD-UHFFFAOYSA-N
- Cc1n2C(COc3cccc(c23)c1C(=O)c1cccc2ccccc21)CN1CCOCC1.CS(O)(=O)=O
MolClass #152006
FSGCSTPOPBJYSX-UHFFFAOYSA-N
- Cl.CC(C)C1C2CC3Cc4c(ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)N(C)C
MolClass #152007
BHJJQTHZDIKNSH-UHFFFAOYSA-N
- Nc1ncccn1
MolClass #152008
LJXQPZWIHJMPQQ-UHFFFAOYSA-N
- [Na+].[Na+].[O-]C(=O)c1ccccc1C1c2cc(I)c([O-])c(I)c2Oc2c(I)c(=O)c(I)cc2=1
MolClass #152009
IINNWAYUJNWZRM-UHFFFAOYSA-L
- O=C1CC(=O)NC(=S)N1
MolClass #152010
RVBUGGBMJDPOST-UHFFFAOYSA-N
- Cl.COc1ccccc1N1CCN(CC1)CCN(C(=O)c1ccc(I)cc1)c1ccccn1
MolClass #152011
PBPBIDMIRMWUCI-UHFFFAOYSA-N
- Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1
MolClass #152012
BXDAOUXDMHXPDI-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ccccn1.OC(=O)C=CC(O)=O
MolClass #152013
XIGAHNVCEFUYOV-UHFFFAOYSA-N
- [O-]C(=O)C[N+](C)(C)C
MolClass #152014
KWIUHFFTVRNATP-UHFFFAOYSA-N
- Cl.O=C1C=C(Oc2c1cccc2c1ccccc1)N1CCOCC1
MolClass #152015
OQZQSRICUOWBLW-UHFFFAOYSA-N
- [ClH-].C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c21
MolClass #152016
YWESEBQKVNAVDE-UHFFFAOYSA-N
- CC12CC=C3C(CCC4=CC(=O)C=CC43C)C1CCC2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1.OC(=O)C=CC(O)=O
MolClass #152017
ABCSSKWSUJMJCP-UHFFFAOYSA-N
- Cl.Cl.Nc1ccc(cc1)c1ccc(N)cc1
MolClass #152018
RUAXWVDEYJEWRY-UHFFFAOYSA-N
- Nc1ncccc1C(O)=O
MolClass #152019
KPIVDNYJNOPGBE-UHFFFAOYSA-N
- CCOC(=O)C(N)Cc1ccc(O)cc1
MolClass #152020
SBBWEQLNKVHYCX-UHFFFAOYSA-N
- NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1.OCCOS(=O)=O.OCCOS(=O)=O
MolClass #152021
CPEGTCMLMGJHMC-UHFFFAOYSA-N
- Cl.COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1
MolClass #152022
KBPZBOSJIZEELA-UHFFFAOYSA-N
- Cl.Cl.Cc1c(C)c2OC(C)(CCc2c(C)c1O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1
MolClass #152023
KJGXSMZHYBXPIS-UHFFFAOYSA-N
- NC1NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N=1
MolClass #152024
NYHBQMYGNKIUIF-UHFFFAOYSA-N
- COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC.OS(O)(=O)=O
MolClass #152025
JISRTQBQFQMSLG-UHFFFAOYSA-N
- OC(=O)C=Cc1ccccc1O
MolClass #152026
PMOWTIHVNWZYFI-UHFFFAOYSA-N
- Cl.O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1
MolClass #152027
QUJWFJNHTBKCLU-UHFFFAOYSA-N
- Nc1ncn(n1)C(O)=O
MolClass #152028
VIJSXZXNUDNOMO-UHFFFAOYSA-N
- OC(=O)C=Cc1ccc(O)cc1
MolClass #152029
NGSWKAQJJWESNS-UHFFFAOYSA-N
- NCc1ccc(cc1)C(O)=O
MolClass #152030
QCTBMLYLENLHLA-UHFFFAOYSA-N
- CC(=C)C1CCC(CO)=CC1
MolClass #152031
NDTYTMIUWGWIMO-UHFFFAOYSA-N
- Oc1ccccc1C(=O)c1ccccc1
MolClass #152032
HJIAMFHSAAEUKR-UHFFFAOYSA-N
- CC(=O)c1cccc(O)c1
MolClass #152033
LUJMEECXHPYQOF-UHFFFAOYSA-N
- ClCC#CCOC(=O)Nc1cccc(Cl)c1
MolClass #152034
MCOQHIWZJUDQIC-UHFFFAOYSA-N
- [ClH-].Cl.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
MolClass #152035
IYLUDUAJEQVROW-UHFFFAOYSA-N
- OCC(O)C1COCC(=O)C(=O)C1=O
MolClass #152036
JWRMPAWGSCABLN-UHFFFAOYSA-N
- Oc1ccc2ccc(O)cc2c1
MolClass #152037
DFQICHCWIIJABH-UHFFFAOYSA-N
- OC(=O)c1cccc(O)c1
MolClass #152038
IJFXRHURBJZNAO-UHFFFAOYSA-N