Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1nc(Nc2ccc3OCOc3c2)c2c3CCCCc3sc2n1
MolClass #151739
SEWZNRHMUXWPEK-UHFFFAOYSA-N
- Cc1sc2ncnc(N3CCN(CC3)c3ccc(F)cc3)c2c1C
MolClass #151740
WPNNUUMGNUQJCW-UHFFFAOYSA-N
- CCNc1nc(NCC)nc(n1)N1N2C(=O)c3c4CCCCc4sc3N=C2SCC1(O)C(C)(C)C
MolClass #151741
CYBHAHDHWWCRQC-UHFFFAOYSA-N
- NS(=O)(=O)c1ccccc1NC(=O)C1=C(O)c2cccc3CCN(C1=O)c32
MolClass #151742
DUKVYFMXNWMNII-UHFFFAOYSA-N
- CCCCCCN1C(=O)C(=C(O)c2ccccc12)C1NC(=O)c2ccccc2N=1
MolClass #151743
LQTSLACJKILUIQ-UHFFFAOYSA-N
- Cc1c(sc2N=CNC(=O)c12)C(=O)Nc1sc2cc(Br)ccc2n1
MolClass #151744
YGHKXCFRBOFZSK-UHFFFAOYSA-N
- CC1CC(C)CN(C1)C(=O)c1sc2N=CN(CC(=O)N3CCCCC3)C(=O)c2c1C
MolClass #151745
CHNSBHQXJDYVJD-UHFFFAOYSA-N
- CCC1CCCCN1C(=O)c1sc2N=CN(CC(=O)N3CCCCC3)C(=O)c2c1C
MolClass #151746
ZCSNBJZQXVMSIT-UHFFFAOYSA-N
- CC1CCN(CC1)C(=O)CN1C=Nc2sc(C(=O)NC3CCCCC3)c(C)c2C1=O
MolClass #151747
DDRVMZBMYBCNSI-UHFFFAOYSA-N
- Cc1onc(NC(=O)c2sc3nc(C)nc(N4CCCCC4)c3c2C)c1
MolClass #151748
XKZZMMRRUVUZMV-UHFFFAOYSA-N
- NC(=O)c1sc2nc3CCCc3c(c3ccc(Cl)cc3)c2c1N
MolClass #151749
HQSOTQWPOKGDPG-UHFFFAOYSA-N
- Cc1sc2ncnc(Nc3ccc4OCCOc4c3)c2c1
MolClass #151750
WNIOBWKHZHVXEV-UHFFFAOYSA-N
- Clc1ccc(cc1)N1C=C(C(=O)NC2CCCCC2)c2ccccc2C1=O
MolClass #151751
GYZJKKAXJBVVCA-UHFFFAOYSA-N
- Cc1nnc(NC(=O)CCN2C(=O)C3C4CC(C=C4)C3C2=O)nc1C
MolClass #151752
ZMXMOJUDSYZXJP-UHFFFAOYSA-N
- Cc1sc2N=CN(CC(=O)NCC(=O)N3CCCC3)C(=O)c2c1
MolClass #151753
KVPSYTOSMDMUEA-UHFFFAOYSA-N
- O=C(CNC(=O)CN1C=Nc2ccccc2C1=O)NCCCN1CCCCCC1
MolClass #151754
OMYQHBSUCBKZCA-UHFFFAOYSA-N
- Nc1nc(N)c2ncn(C3CC(O)C(CO)O3)c2n1
MolClass #151755
NOLHIMIFXOBLFF-UHFFFAOYSA-N
- CN(C)CC(=O)N1c2ccccc2CCc2ccc(NC(=O)c3ccccc3)cc12
MolClass #151756
KJJXVSCFPKRTKU-UHFFFAOYSA-N
- O=C1NC(=S)SC1=Cc1ccc([N+](=O)[O-])s1
MolClass #151757
MKKRMSXOQAWSBY-UHFFFAOYSA-N
- O=[N+]([O-])c1ccc(C=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)s1
MolClass #151758
HWIPMRQRMIGLLO-UHFFFAOYSA-N
- O=[N+]([O-])c1ccc(C=Nc2cc(C(F)(F)F)ccc2NCCc2ccccn2)s1
MolClass #151759
RQWVHVRZWAECPS-UHFFFAOYSA-N
- Cc1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1
MolClass #151760
LODJNFODNVTBNJ-UHFFFAOYSA-N
- O=[N+]([O-])c1ccc(C=NCCSc2ccc(Cl)cc2)s1
MolClass #151761
YNOHIMAMOPQYQV-UHFFFAOYSA-N
- N#CC(=Cc1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc1F
MolClass #151762
DMACFGBJUWHXPO-UHFFFAOYSA-N
- Br.CC(C)(C)c1csc(NN=Cc2ccc(Cl)cc2)n1
MolClass #151763
OIKZFMALSWELKZ-UHFFFAOYSA-N
- CC(=NNc1c(Cl)cc(Cl)cc1Cl)C(=NO)C(=O)Nc1ccccc1
MolClass #151764
DJVLXJACVCBSDA-UHFFFAOYSA-N
- Cc1cc(N=CN(C)C)cc(Cl)c1OS(=O)(=O)c1cc(Cl)cc(Cl)c1
MolClass #151765
YIOHYFNDWMQJIH-UHFFFAOYSA-N
- CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc(F)c(F)c1
MolClass #151766
UNPJAGUQYSCNGH-UHFFFAOYSA-N
- N#CC(=Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1
MolClass #151767
WQYJBGFEKSKUKD-UHFFFAOYSA-N
- CC(C)(C)c1ccc(O)c(C(=NO)c2ccccc2)c1
MolClass #151768
AKLGESQYXMFHBK-UHFFFAOYSA-N
- O=C1NC(=S)SC1=Cc1ccc(Cl)cc1Cl
MolClass #151769
DUTNBAQMMZPIKM-UHFFFAOYSA-N
- CN(C=CC=C1C(c2ccccc2)=C(c2ccccc2)c2ccccc21)c1ccccc1
MolClass #151770
PJCBWJIHDGZRQV-UHFFFAOYSA-N
- CN(C=CC=CC=C1c2ccccc2-c2ccccc21)c1ccccc1
MolClass #151771
BWYUTAABVWWPQU-UHFFFAOYSA-N
- FC(F)(F)c1ccc(N=CC=C(Nc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)cc1
MolClass #151772
SYNMRWNNTMNUCR-UHFFFAOYSA-N
- Cc1cc(C)nc(SC=CC(=O)c2ccccc2)n1
MolClass #151773
MKKFBMMVSZMAGN-UHFFFAOYSA-N
- CS(=O)(=O)OC1C(=O)c2ccccc2OC1c1ccc(Br)cc1
MolClass #151774
AVJMJSFXDMASBX-UHFFFAOYSA-N
- O=[N+]([O-])c1ccc(NN=Cc2cc(Cl)cc(Cl)c2O)nc1
MolClass #151775
SKTFXOYRLQSRAW-UHFFFAOYSA-N
- S=C(NN=Cc1ccccn1)NC1CC2C=CC1C2
MolClass #151776
FDGNWURDHJXDAX-UHFFFAOYSA-N
- COc1cc(C=NNC(=S)NC2CC3CC2C2C=CCC32)ccc1O
MolClass #151777
NTMXTSMAUQTNMD-UHFFFAOYSA-N
- O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1-n1cccc1
MolClass #151778
BFGZBWOOHWQVMV-UHFFFAOYSA-N
- Oc1ccccc1C=NNC(=S)NC1CC2CCC1C2
MolClass #151779
MWDXVNLHHGFYED-UHFFFAOYSA-N
- FC(F)(F)c1cc(NC(=S)NN=Cc2ccccn2)cc(C(F)(F)F)c1
MolClass #151780
BTYMNVZPZXXQES-UHFFFAOYSA-N
- O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1ON=C1CSCc2ccccc21
MolClass #151781
POYFRHHWQJLYND-UHFFFAOYSA-N
- Nc1ccccc1SCC=CCSc1ccccc1N
MolClass #151782
UCNFATXJXCQPNN-UHFFFAOYSA-N
- N#CC(=Cc1ccc([N+](=O)[O-])s1)C(=O)c1ccco1
MolClass #151783
KYNIZFXBIQSOKI-UHFFFAOYSA-N
- Cc1nnsc1C(=O)NN=Cc1ccc([N+](=O)[O-])s1
MolClass #151784
FRVZOILYNFWKIX-UHFFFAOYSA-N
- O=C(Nc1ccc(Cl)cc1)ON=C1CCSC1
MolClass #151785
ODSUJINGNUMGTB-UHFFFAOYSA-N
- O=[N+]([O-])c1cc(C=NNc2ccc(Br)c(Cl)c2)cs1
MolClass #151786
PKUQKRHBPUYYAW-UHFFFAOYSA-N
- N#CC(=Cc1c(Cl)cccc1Cl)C(=O)N1CCCC1
MolClass #151787
PDKSVSTYDMOEBS-UHFFFAOYSA-N
- N#CC(=Cc1cccc2ccccc12)C(N)=O
MolClass #151788
AVMHTBJNERNMNF-UHFFFAOYSA-N
- Clc1ccc(C=C2CCCC3C2=NNC3c2ccc(Cl)cc2)cc1
MolClass #151789
HDSLHZWRUNNLHN-UHFFFAOYSA-N
- CNc1ccccc1C(=O)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #151790
RLTARAGCMYAINN-UHFFFAOYSA-N
- Oc1ccccc1C=NNc1cccc(C(F)(F)F)c1
MolClass #151791
NIIXFWLTPFIGCL-UHFFFAOYSA-N
- Oc1ccc(Cl)cc1C=NNc1cccc(C(F)(F)F)c1
MolClass #151792
WNBPCDNTLWHCBL-UHFFFAOYSA-N
- Cc1cc2ccccc2c(N=Cc2cc(Br)cc(Br)c2O)c1C#N
MolClass #151793
NHWRJSZLHORWDI-UHFFFAOYSA-N
- O=C(NC=Cc1ccsc1)Nc1cc(Cl)ccc1F
MolClass #151794
GWXABNZUXSTVMW-UHFFFAOYSA-N
- C(=NNc1ncnc2sc3c(c12)CCCC3)c1cccs1
MolClass #151795
JJXQJLVNRQFYQY-UHFFFAOYSA-N
- Cc1ccc(C(C#N)=C2C=CC(=NO)C(Cl)=C2)cc1
MolClass #151796
MRZBAUSQFYWHHC-UHFFFAOYSA-N
- N#CC(=C1C=CC(=NO)C(Br)=C1)c1ccccc1
MolClass #151797
TYXFBKRRSUTTPT-UHFFFAOYSA-N
- CC(C)(C)C(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1
MolClass #151798
VKSOIYNNOFGGES-UHFFFAOYSA-N
- C(=NNc1ccc2ccccc2n1)c1ccccn1
MolClass #151799
RQKUHYQNHJJIFO-UHFFFAOYSA-N
- CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(C(=O)O)C5CCC34C)C2(C)C)OC(CO)C(O)C1O
MolClass #151800
IRFGOAXIDQRBIK-UHFFFAOYSA-N
- COc1cc(CCC(C)=NOC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)c(Cl)c1
MolClass #151801
IAIGHDCQMCAMFK-UHFFFAOYSA-N
- O=C1C(=CO)c2ccccc2-c2ccccc21
MolClass #151802
RYLFERIMAZCADF-UHFFFAOYSA-N
- O=[N+]([O-])C(=Cc1ccccc1)c1ccccc1
MolClass #151803
QIFBVYLHLLTNLI-UHFFFAOYSA-N
- N#CC(=NNc1ccc(Br)cc1)C(=O)C1CC1
MolClass #151804
CYHGOYMEJWLZAA-UHFFFAOYSA-N
- N#CC(=Cc1ccc([N+](=O)[O-])s1)C(=O)C1CC1
MolClass #151805
QSCOYIKVZNRTPU-UHFFFAOYSA-N
- CCON=C(C#N)S(=O)(=O)c1ccc(Cl)cc1
MolClass #151806
UGMFXFADDWBCHD-UHFFFAOYSA-N
- CSc1sc(C#N)c2c1C(=O)C(=CN(C)C)CC2
MolClass #151807
GIFAZRRZQXFAEN-UHFFFAOYSA-N
- N#CC(N)=C(C#N)NCc1ccccc1Sc1ccc(Cl)cc1
MolClass #151808
UTIJARIMGISELY-UHFFFAOYSA-N
- O=C1CCC(c2ccccc2)C(=O)C1=CNc1cccc(C(F)(F)F)c1
MolClass #151809
INVWKEDTYVGMLC-UHFFFAOYSA-N
- CC(=NOCC(=O)ON=C(N)COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
MolClass #151810
KQMZARDGULMLIY-UHFFFAOYSA-N
- O=C(CSCCCN1CCN(c2cccc(Cl)c2)CC1)NN=Cc1ccc(Cl)cc1
MolClass #151811
ULBHXMFISJZQGM-UHFFFAOYSA-N
- O=[N+]([O-])c1ccc(C=NNc2ccccc2)cc1
MolClass #151812
IXMQSJMHAYPXSV-UHFFFAOYSA-N
- Oc1ccc(Br)cc1C=NNC(=S)NC1CC2CCC1C2
MolClass #151813
FJOVOJOMPBZIEX-UHFFFAOYSA-N
- Cc1c(C(=O)C(C#N)=Cc2ccccc2)sc2ccc(Cl)cc12
MolClass #151814
ODVYQLYXNNQPQE-UHFFFAOYSA-N
- N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccccn1
MolClass #151815
XWEDWTPGRYTJFW-UHFFFAOYSA-N
- Oc1c(I)cc(I)cc1C=NCc1csc2ccccc12
MolClass #151816
QHYNNSSGZPIJFS-UHFFFAOYSA-N
- Oc1c(I)cc(I)cc1C=NCC1CC1
MolClass #151817
LGCLXMQLBRRWBI-UHFFFAOYSA-N
- Oc1c(I)cc(I)cc1C=NCc1ccc(F)cc1
MolClass #151818
LZEJMIKQANZQBT-UHFFFAOYSA-N
- Oc1c(I)cc(I)cc1C=NCCNc1ccccc1
MolClass #151819
DBDKBWXBOJKAGR-UHFFFAOYSA-N
- Cc1cc(Br)ccc1NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O
MolClass #151820
BDWKCGPLWRHMIJ-UHFFFAOYSA-N
- CC(NC(=S)NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1
MolClass #151821
PVWQTWSDPZBROQ-UHFFFAOYSA-N
- O=C1ON=C(c2ccccc2)C1=Cc1c(Cl)cccc1Cl
MolClass #151822
HUKLZPWEPCNLIB-UHFFFAOYSA-N
- Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ON=C(c1c(Cl)cccc1Cl)[N+](=O)[O-]
MolClass #151823
WAZFEUCDNHWLAQ-UHFFFAOYSA-N
- COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)NN=Cc1ccc([N+](=O)[O-])s1
MolClass #151824
OXHGKPBUHMDNOH-UHFFFAOYSA-N
- CSC1=NC(=Cc2ccc([N+](=O)[O-])s2)C(=O)N1Cc1ccco1
MolClass #151825
CFKIYXJSWYTYJW-UHFFFAOYSA-N
- COC(=O)C1CSCCC1=NNc1ccc(Cl)cc1Cl
MolClass #151826
UCZYOPOUMJDWBU-UHFFFAOYSA-N
- Cc1noc(C=Cc2nn(C)cc2Cl)c1[N+](=O)[O-]
MolClass #151827
YYWZGBCBOAQZIN-UHFFFAOYSA-N
- COc1ccc(OC)c([N+](=O)[O-])c1C=C[N+](=O)[O-]
MolClass #151828
PSBWJWZJTFUALX-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1cc2c(cc1[N+](=O)[O-])OCO2
MolClass #151829
WWYLHVBUDLOVIP-UHFFFAOYSA-N
- O=[N+]([O-])C=Cc1ccc2c(c1)OCO2
MolClass #151830
KFLWBZPSJQPRDD-UHFFFAOYSA-N
- O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
MolClass #151831
AWBGDNWMAQUTSQ-UHFFFAOYSA-N
- O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(Cl)cc1
MolClass #151832
DLVRZKNJBLXOCM-UHFFFAOYSA-N
- O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(F)cc1
MolClass #151833
KOYSMCFIMITNME-UHFFFAOYSA-N
- COC(=O)C=C1OC(c2ccc(Cl)cc2)=CC1=O
MolClass #151834
NBYBSLZEZJKTKI-UHFFFAOYSA-N
- O=C(C=CC(=O)c1ccc(F)cc1)c1ccc(F)cc1
MolClass #151835
OXUZAAMYHTYRBZ-UHFFFAOYSA-N
- N#Cc1ccc(C=C2CCCc3ccccc3C2=O)cc1
MolClass #151836
UBNXNLNSZMZHDD-UHFFFAOYSA-N
- CC(C)COc1ccc(C(=NO)c2ccccc2)cc1
MolClass #151837
LOZKEOXUVYADAV-UHFFFAOYSA-N
- CC1C(=NO)CC(c2ccccc2)N(C)C1c1ccccc1
MolClass #151838
WRZFUOOSXMQGBT-UHFFFAOYSA-N