Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- O=C1CSC(=Nc2ccc(F)c(Cl)c2)N1c1ccc(F)c(Cl)c1
MolClass #151839
IBHNYCJKBAAMNL-UHFFFAOYSA-N
- Oc1ccccc1C=NNC(=S)Nc1cc(C(F)(F)F)ccc1Cl
MolClass #151840
CLPMGIKPQBWUHB-UHFFFAOYSA-N
- Oc1ccccc1C=NNC(=S)Nc1cccc(Cl)c1
MolClass #151841
SHWBASTYCBOBMK-UHFFFAOYSA-N
- Oc1ccccc1C=NNC(=S)Nc1cccc(F)c1
MolClass #151842
VUASARWGCIBBET-UHFFFAOYSA-N
- Br.N=C(Nc1ccc(F)cc1)SCc1ccc(C=Cc2c(F)cccc2Cl)cc1
MolClass #151843
MHUZCYATOISFAD-UHFFFAOYSA-N
- CCOC(=O)c1ccc(N=Cc2cc(I)cc(I)c2O)cc1
MolClass #151844
LBSYTOQOYVWHII-UHFFFAOYSA-N
- Cc1cccc(N=Cc2cc(I)cc(I)c2O)c1
MolClass #151845
STVIFGOOTPXART-UHFFFAOYSA-N
- Oc1c(I)cc(I)cc1C=Nc1ccccc1Cl
MolClass #151846
LFYKHGJMABLSTI-UHFFFAOYSA-N
- Cc1ccc(N=Cc2cc(I)cc(I)c2O)cc1
MolClass #151847
PKSCFEYAAPXDKL-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1ccc(Cl)cc1Cl
MolClass #151848
LIWIJBBAMBDXME-UHFFFAOYSA-N
- CC(=NCc1ccc2c(c1)OCO2)c1ccccc1O
MolClass #151849
PTZNNSQNWBJDFK-UHFFFAOYSA-N
- CC(=NCc1ccc(Cl)c(Cl)c1)c1ccccc1O
MolClass #151850
KQWYBZPAYQQDKU-UHFFFAOYSA-N
- CCc1ccc(NC(=O)C=CC(=O)O)cc1
MolClass #151851
GYUHORVVZJAIKQ-UHFFFAOYSA-N
- CSc1ccccc1NC(=O)C=CC(=O)O
MolClass #151852
BVSYMRMSZGACBF-UHFFFAOYSA-N
- CCOc1ccc(Br)cc1C=C(C)[N+](=O)[O-]
MolClass #151853
CJHRHDHRCDOUFZ-UHFFFAOYSA-N
- CC(=Cc1cccc([N+](=O)[O-])c1)[N+](=O)[O-]
MolClass #151854
OERQCTVLGKJURQ-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1cccc(Cl)c1
MolClass #151855
GXQRAWTWDNHGBS-UHFFFAOYSA-N
- CC1CC(N=Cc2ccc([N+](=O)[O-])s2)CC(C)(C)C1
MolClass #151856
NHZDQPALARMRCB-UHFFFAOYSA-N
- COc1ccc(C=C[N+](=O)[O-])cc1OC
MolClass #151857
SYJMYDMKPSZMSB-UHFFFAOYSA-N
- CN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc2ccccc2Cl)C1.Cl
MolClass #151858
MZRSMIOAFFGTPS-UHFFFAOYSA-N
- CN1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.Cl
MolClass #151859
BHDOGCFCDZRPEM-UHFFFAOYSA-N
- C[n+]1c(C=Cc2ccc(Cl)c(Cl)c2)ccc2ccccc21.[IH-]
MolClass #151860
GJRQWIURJNVBMS-UHFFFAOYSA-N
- CSc1ccc(C=C[N+](=O)[O-])cc1
MolClass #151861
LMSZTOUHOKERPN-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1cc(Br)cs1
MolClass #151862
HFKHRPZOEUWBPV-UHFFFAOYSA-N
- CC(C)(C)OC(=O)C(C#N)=Cc1ccc(Cl)cc1Cl
MolClass #151863
MGVNRRKWHOSPTN-UHFFFAOYSA-N
- COc1ccccc1C=C[N+](=O)[O-]
MolClass #151864
FVKSRNVYJXQCLK-UHFFFAOYSA-N
- CC(=Cc1ccc(Cl)cc1Cl)[N+](=O)[O-]
MolClass #151865
ZAQYCITZNLAPDI-UHFFFAOYSA-N
- CC(=Cc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
MolClass #151866
KSKLHQQKAFMWSA-UHFFFAOYSA-N
- COc1cc(C=C(C)[N+](=O)[O-])cc(OC)c1
MolClass #151867
COWWUDOIMZXGFM-UHFFFAOYSA-N
- O=C1C(=Cc2ccncc2)CCc2ccccc21
MolClass #151868
BMJBYWJCQGXHFI-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1cccc(Oc2ccccc2)c1
MolClass #151869
HCABRSGOYONOEJ-UHFFFAOYSA-N
- CC(=NNC(N)=S)c1ccc(CC(C)C)cc1
MolClass #151870
RFYYONHGWYGIPG-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1ccc(OCc2ccccc2)cc1
MolClass #151871
MSDHJAWQEZOXGV-UHFFFAOYSA-N
- O=C(N=C1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(OC(F)(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1
MolClass #151872
BEKWQUHNMSJNNW-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1ccc(C=C[N+](=O)[O-])cc1
MolClass #151873
ZMBDJGCBGDJQOP-UHFFFAOYSA-N
- CC(=Cc1ccc(C=C(C)[N+](=O)[O-])cc1)[N+](=O)[O-]
MolClass #151874
YDRFYIMGSXCFJK-UHFFFAOYSA-N
- Clc1ccc(C=NNc2ccc(-c3cnco3)cc2)cc1
MolClass #151875
ZHWCQWCRQVJDEF-UHFFFAOYSA-N
- O=C1C(=Cc2c(F)cccc2Cl)COc2ccc(F)cc21
MolClass #151876
CVATWJAFCPJZOS-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1ccc(C(F)(F)F)cc1Cl
MolClass #151877
MXCRZMFCFGXXFG-UHFFFAOYSA-N
- ON=CC1=C(Cl)c2cc(Cl)ccc2SC1
MolClass #151878
WFISAXJLCBRBCG-UHFFFAOYSA-N
- CN(N=Cc1ccc(O)cc1O)c1ncc(Cl)cc1C(F)(F)F
MolClass #151879
YYLJMCXCAXHHOJ-UHFFFAOYSA-N
- CN(N=Cc1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl
MolClass #151880
CTJBFHNDPIQRLQ-UHFFFAOYSA-N
- N#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
MolClass #151881
XJDDNQRIADJNRW-UHFFFAOYSA-N
- CC1=NN(C)C(=O)C1=NOS(=O)(=O)c1ccc(Cl)cc1
MolClass #151882
RHKPXWROQDTAQI-UHFFFAOYSA-N
- N#CC(=C(Oc1ccc(Cl)cc1Cl)C(F)(F)F)c1ccccc1
MolClass #151883
ZOOLZPGXPZVKAB-UHFFFAOYSA-N
- N#CC(=C(Oc1ccc(C#N)cc1)C(F)(F)F)c1ccccc1
MolClass #151884
GGUQMHMUPHNHMQ-UHFFFAOYSA-N
- FC(F)(F)c1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1
MolClass #151885
COQDTRCQPZBWOC-UHFFFAOYSA-N
- O=C(CC(=NNc1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(F)(F)F
MolClass #151886
CSONMDYYQYQQAZ-UHFFFAOYSA-N
- CC(C)(C)c1nocc1C(=O)ON=C(N)c1ccc(Cl)cc1
MolClass #151887
ZYPYFULSUCZKGR-UHFFFAOYSA-N
- CN1CCN(c2ccccc2C=NNc2cc(Cl)ccc2Cl)CC1
MolClass #151888
LSXFUUWIYHCMII-UHFFFAOYSA-N
- CSc1cccc(N=Cc2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1
MolClass #151889
JJNJAHWALYUSRZ-UHFFFAOYSA-N
- O=S(=O)(Oc1c(Cl)cc(Cl)cc1C=Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
MolClass #151890
NVUUZNXVFHQINE-UHFFFAOYSA-N
- O=[N+]([O-])c1cccc(N=Cc2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(F)cc2)c1
MolClass #151891
MBLBFEXMXJHYRA-UHFFFAOYSA-N
- Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)C=CN(C)C
MolClass #151892
WCJWBMIJWLKZDS-UHFFFAOYSA-N
- Cc1cc(C(=O)NN=Cc2ccc([N+](=O)[O-])s2)no1
MolClass #151893
XAPQTDDOVSUIGN-UHFFFAOYSA-N
- N#CC(=NNc1ccc(OC(F)(F)F)cc1)C(N)=S
MolClass #151894
TYHJLVQXPFKZIB-UHFFFAOYSA-N
- N#Cc1ccc(C=Nc2ccc(Cl)cc2Cl)nc1SCc1ccc(Cl)cc1
MolClass #151895
GNINLXJQPMRHKP-UHFFFAOYSA-N
- O=C(C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1cccs1
MolClass #151896
BMUFRUAECSUHHK-UHFFFAOYSA-N
- CC(=NNc1c(C)cccc1Cl)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1
MolClass #151897
XWMQNMFTPRLCNP-UHFFFAOYSA-N
- CN(C)C=CC(=O)C12CC3CC(CC(C3)C1)C2
MolClass #151898
OHTCJRWKOLBHGG-UHFFFAOYSA-N
- O=C(O)C=CC(=O)c1ccc(C2CCCCC2)cc1
MolClass #151899
YJJOPFUDTMESJU-UHFFFAOYSA-N
- CC(=O)OC1CC2(C)C(CC3OC32C2(C)C1C1(C)C=CC(=O)C(C)(C)C1=C(O)C2=O)c1cocc1
MolClass #151900
AJTULIWKBMDPCJ-UHFFFAOYSA-N
- CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(OC(=O)C4OC43C12C)c1cocc1
MolClass #151901
IVHWWYNBMIROCV-UHFFFAOYSA-N
- COc1ccc(cc1)C1Oc2cc(OC)cc(OC)c2CC1O
MolClass #151902
NMLBREXWQRPOJH-UHFFFAOYSA-N
- COc1ccc2C(=O)C(OC)=C(Oc2c1)c1ccccc1
MolClass #151903
CNDZOPXQZSXGSK-UHFFFAOYSA-N
- [O-]S(O)(=O)=O.C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c21
MolClass #151904
VDZBWCCJLPCEQQ-UHFFFAOYSA-M
- CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
MolClass #151905
CIWBQSYVNNPZIQ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)c1c(O)c(C)ccc1CCC(C)C(O)C(C)C(=O)C(CC)C1OC(CC)(CC1C)C1CCC(O)(CC)C(C)O1
MolClass #151906
RDHDUYAKDYQPEW-UHFFFAOYSA-M
- CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)C12C)C1(C)C(CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)OC(C)=O
MolClass #151907
LRLMYQFHTXHFRH-UHFFFAOYSA-N
- CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(OC(=O)C=C3C12C)c1cocc1
MolClass #151908
FJIIOEQLAAKWEL-UHFFFAOYSA-N
- OCC(O)CC(O)CCCCCCCCCCCC=C.OCC(O)CC(O)CCCCCCCCCCCC#C
MolClass #151909
MKQLKSXQNMNNHU-UHFFFAOYSA-N
- C1Oc2ccc(cc2O1)C1OCC2C1COC2c1ccc2OCOc2c1
MolClass #151910
PEYUIKBAABKQKQ-UHFFFAOYSA-N
- CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(O)=O
MolClass #151911
JLIDBLDQVAYHNE-UHFFFAOYSA-N
- CCOC(=O)CCCCCCCCCCCCC1CCC=C1
MolClass #151912
FDGHZUQYDACRTA-UHFFFAOYSA-N
- Cl.CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O
MolClass #151913
GVSJQNRGSCOSNJ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(CC)C1CCC(C)C(O1)C(C)C(O)C(C)C(=O)C(CC)C1OC2(OC3(CCC(C)(O3)C3CCC(O)(CC)C(C)O3)C(O)C=C2)C(C)CC1C
MolClass #151914
YPZYGIQXBGHDBH-UHFFFAOYSA-M
- CCC(C)C(OC(C)=O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)C12C)C1(C)C(CC(=O)OC(C)(COC(C)=O)C1CC(=O)OC)OC(C)=O
MolClass #151915
NIDUTZAIIODVCH-UHFFFAOYSA-N
- COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(C)C
MolClass #151916
DTFARBHXORYQBF-UHFFFAOYSA-N
- COc1cc(C(O)=O)c2Oc3c(C(O)O)c(O)cc(C)c3C(=O)Oc2c1C
MolClass #151917
DZSLRPXYSOUCNV-UHFFFAOYSA-N
- CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O.OS(O)(=O)=O
MolClass #151918
OSAVSKIZUCPUJG-UHFFFAOYSA-N
- [ClH-].CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)=c1ccc(cc1)=[N+](C)C
MolClass #151919
IKMICBPYTULFRP-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(CCC)CCC
MolClass #151920
AEQFSUDEHCCHBT-UHFFFAOYSA-M
- [ClH-].Cc1cc(ccc1OCCOCC[N+](C)(C)Cc1ccccc1)C(C)(C)CC(C)(C)C
MolClass #151921
PIILJVFGDCSZQS-UHFFFAOYSA-N
- CC(=O)OC1CCC2(C)C3CCC4(C)C(OC(=O)C=C4C3(C)C(CC2C1(C)C)OC(C)=O)c1cocc1
MolClass #151922
HNFPPWVGLWDXQQ-UHFFFAOYSA-N
- CC(=O)Oc1ccc(O)cc1
MolClass #151923
HBMCQTHGYMTCOF-UHFFFAOYSA-N
- CC1=CC(=O)Oc2cc(O)c(O)cc12
MolClass #151924
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
- [ClH-].Cl.CCCc1ncc(C[n+]2ccccc2C)c(N)n1
MolClass #151925
SVESVIPIGRFYRZ-UHFFFAOYSA-N
- OC(=O)CCCc1ccccc1
MolClass #151926
OBKXEAXTFZPCHS-UHFFFAOYSA-N
- OCC1OC(C(O)C1O)n1cnc2c(NCc3occc3)ncnc12
MolClass #151927
CAGLGYNQQSIUGX-UHFFFAOYSA-N
- S=C1CC=CC=N1O[Zn]ON1C=CC=CC1=S
MolClass #151928
HEVFZJJJIPNOIC-UHFFFAOYSA-N
- CCC1=CN(C2OCC(O)C2CO)C(=O)N=C1O
MolClass #151929
QFVJRGJHSZSRJI-UHFFFAOYSA-N
- CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C
MolClass #151930
UVYVLBIGDKGWPX-UHFFFAOYSA-N
- CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C.CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C
MolClass #151931
VPOWSDDTEVCUHB-UHFFFAOYSA-N
- CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2=O
MolClass #151932
LUJVUUWNAPIQQI-UHFFFAOYSA-N
- Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1C3(C)O
MolClass #151933
CBHYYLPALVVVEY-UHFFFAOYSA-N
- COC(=O)C(c1ccccc1)=C1OC(=O)C(C1=O)c1ccccc1
MolClass #151934
JOFTYVPERBCMPJ-UHFFFAOYSA-N
- [ClH-].CCCCCCCCCCCCCCCC[n+]1ccccc1
MolClass #151935
IZJQROHMTGAGFO-UHFFFAOYSA-N
- Cl.CC1C2C(O)C3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C2C(=O)c2c(O)cccc12
MolClass #151936
RUYHIJHUVHIMIR-UHFFFAOYSA-N
- CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(C)=O
MolClass #151937
DOMWKUIIPQCAJU-UHFFFAOYSA-N
- OC(=O)C=CC(O)=O.C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1
MolClass #151938
JDZOTSLZMQDFLG-UHFFFAOYSA-N