Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cc1c(oc2CC(C)(C)CC(=O)c12)C(=O)NCc1ccccn1
MolClass #153039
LZDCYMSRUTWCFJ-UHFFFAOYSA-N
- Cc1onc(C)c1C(=O)NCc1ccccn1
MolClass #153040
CQPBJZFWFXMSNF-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1NCc1ccccn1)C(F)(F)F
MolClass #153041
OPLGQFFDPNSIOD-UHFFFAOYSA-N
- Cc1ccc(cc1C)n1ncc(C(=O)NCc2ccccn2)c1NC(=O)c1occc1
MolClass #153042
KMYQOYLIMRSJMS-UHFFFAOYSA-N
- CC(=O)c1cccc(NC(=O)C(=O)NCc2ccccn2)c1
MolClass #153043
FHCHKLIWGRQHPN-UHFFFAOYSA-N
- O=C(NCc1ccccn1)C(=O)Nc1ccc(cc1)C#N
MolClass #153044
AEFOJJRYRLNMOV-UHFFFAOYSA-N
- O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c43)n1c1ccccc1)NCc1ccccn1
MolClass #153045
WIELRPMVQWFBQG-UHFFFAOYSA-N
- Fc1ccc(CCN2CC(CC2=O)C(=O)NCc2ccccn2)cc1
MolClass #153046
HXHIGXLDUPZCCP-UHFFFAOYSA-N
- O=C(NC(Cc1ccccc1)C(=O)NCc1ccccn1)OCc1ccccc1
MolClass #153047
ZQSQNKYPUCKLGR-UHFFFAOYSA-N
- COc1ccc(cc1)n1cnc2cc(NCc3ccccn3)ccc12
MolClass #153048
AWOASPZWSBGCON-UHFFFAOYSA-N
- [O-][N+](=O)c1cnn(CC(=O)NCc2ccccn2)c1
MolClass #153049
MMIVPESNQVUVLN-UHFFFAOYSA-N
- O=C(COc1ccc(cc1)c1ccccc1)NCc1ccccn1
MolClass #153050
HBMDQIPUEJCNAL-UHFFFAOYSA-N
- COC(=O)c1sc2cc(NC(=S)NCc3ccccn3)ccc2c1Cl
MolClass #153051
XXUBXWLGRIOOEL-UHFFFAOYSA-N
- FC(F)(F)c1cccc(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCc1ccccn1
MolClass #153052
ZOEORTFWWRCFHP-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1ccccc1Sc1ccccc1C#N
MolClass #153053
AXBAULKVPNQIJE-UHFFFAOYSA-N
- CCc1ccc2oc(Br)c(CC(=O)NCc3ccccn3)c2c1
MolClass #153054
FKDFDDRBOXEJHP-UHFFFAOYSA-N
- Cl.CCn1c2ccccc2c2cc(CNCc3ccccn3)ccc12
MolClass #153055
LTMOFUKBECEABM-UHFFFAOYSA-N
- Cl.Cl.CCN(CC)CCn1c(NCc2ccccn2)nc2ccccc12
MolClass #153056
LRTIZHBCPQGPHS-UHFFFAOYSA-N
- O=C(COc1ccc(cc1)S(=O)(=O)N1CCOCC1)NCc1ccccn1
MolClass #153057
ACZMKEUNWZKQQP-UHFFFAOYSA-N
- CC1C=C(C)n2nc(cc2N=1)C(=O)NCc1ccccn1
MolClass #153058
GYQNQDXTWACAMC-UHFFFAOYSA-N
- FC(F)(F)C1CC(Nc2cc(nn12)C(=O)NCc1ccccn1)c1ccccc1
MolClass #153059
KSMBIMAHEWVJOT-UHFFFAOYSA-N
- CN1N(C(=O)C(NC(=S)NCc2ccccn2)=C1C)c1ccccc1
MolClass #153060
RXQLBCNTVUMEAL-UHFFFAOYSA-N
- Cc1cc(C)c(C)c(c1C)S(=O)(=O)Nc1ccc(cc1)C(=O)NCc1ccccn1
MolClass #153061
IIDCKYCYHXLPEK-UHFFFAOYSA-N
- Cc1ccc2nc(cc(C(=O)NCc3ccccn3)c2c1)c1ccncc1
MolClass #153062
UQJJZJQUQLTLEZ-UHFFFAOYSA-N
- CN1C(=O)N(C)c2n(CC(=O)NCc3ccccn3)cnc2C1=O
MolClass #153063
VGJIJUIOCGGFCS-UHFFFAOYSA-N
- CC1=CC(=O)Oc2cc(NC(=S)NCc3ccccn3)ccc12
MolClass #153064
IGKRBWTWRQNUEN-UHFFFAOYSA-N
- CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)c(Cl)c1
MolClass #153065
ADXVFZJNUHIDAM-UHFFFAOYSA-N
- CCOC(=O)N1CCc2c(C1)sc(NCc1ccccn1)c2C(=O)Nc1ccc(OC)cc1OC
MolClass #153066
DQALUZITGSBURV-UHFFFAOYSA-N
- Cc1ccc(cc1)N1CC(CC1=O)C(=O)N1CCC(CC1)C(=O)NCc1ccccn1
MolClass #153067
COKBSQCOTAVJDB-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)NCc1ccccn1
MolClass #153068
HHAHHYMGHJTPDZ-UHFFFAOYSA-N
- CC1(C)C2(C)CCC1(OC2=O)C(=O)NCc1ccccn1
MolClass #153069
VEOWKUTXKZDQJG-UHFFFAOYSA-N
- O=C1CCCN1c1ccc(cc1)C(=O)NN=Cc1cccnc1
MolClass #153070
PXMUFGIIAZRSKS-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccccn1
MolClass #153071
YULCVJNUNAABGJ-UHFFFAOYSA-N
- Clc1ccc(cc1C(=O)NCc1ccccn1)n1cnnc1
MolClass #153072
RXHQVTQABLHMTR-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCc1ccccn1
MolClass #153073
YRMLZIZCBRCMOR-UHFFFAOYSA-N
- CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccccn2)c(C)c1
MolClass #153074
BDCCICPASLRCSE-UHFFFAOYSA-N
- COc1ccc(cc1Cl)S(=O)(=O)NC(C)C(=O)NCc1ccccn1
MolClass #153075
CNYQZGODPRSIFM-UHFFFAOYSA-N
- COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccccn2)sc2CCCCCc21
MolClass #153076
LYIIHKHLJLFLLZ-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1cccc(OCc2ccccc2)c1
MolClass #153077
QVRBELJLQKJLCS-UHFFFAOYSA-N
- Cc1cc(ccc1Br)N(CC(=O)NCc1ccccn1)S(C)(=O)=O
MolClass #153078
ZAISRRZGYXTFFY-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)C1COc2ccccc2O1
MolClass #153079
CCTCXJGFYPCIBK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1NCc1ccccn1)N1CCNCC1
MolClass #153080
AQSMHOXTZHARHK-UHFFFAOYSA-N
- O=C1N(Cc2ccccn2)N(Cc2ccccn2)C(=O)N1c1ccccc1
MolClass #153081
YOKBMPZHWXLMDP-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1cc(on1)c1ccccc1
MolClass #153082
GJQXZALJUVJXBC-UHFFFAOYSA-N
- Clc1cccc(c1)c1cc(C(=O)NCc2ccccn2)c2ccccc2n1
MolClass #153083
QDDFYCHJIDEPJF-UHFFFAOYSA-N
- Cc1cc(C=NNC(=O)C(=O)NCc2ccccn2)c(C)n1c1cccc(Br)c1
MolClass #153084
OZBZJDUDNFTGMS-UHFFFAOYSA-N
- COc1ccc(Cl)cc1NC(=O)c1c(NCc2ccccn2)sc2CC(C)CCc21
MolClass #153085
VWUAWNIVFKPHHE-UHFFFAOYSA-N
- Cl.Fc1ccc(COc2ccc3ccccc3c2CNCc2ccccn2)cc1
MolClass #153086
JVSYRPXDUOHYPI-UHFFFAOYSA-N
- Cl.Cl.C1CCN(CC1)CCn1c(NCc2ccccn2)nc2ccccc12
MolClass #153087
VNMYDFPGEHRWLK-UHFFFAOYSA-N
- CN1CCN(CC1)CCC(=O)NN=Cc1cccnc1
MolClass #153088
DBOIOVWAUSLKGF-UHFFFAOYSA-N
- Fc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)NCc1ccccn1
MolClass #153089
WESQDLZUOZPQBD-UHFFFAOYSA-N
- O=C(NCc1ccccn1)NC12CC3CC(CC(C3)C1)C2
MolClass #153090
SDYABERAQCFERI-UHFFFAOYSA-N
- Brc1cccc(c1)C1CC(ON=1)C(=O)NCc1ccccn1
MolClass #153091
UHRFORUBJSJQCC-UHFFFAOYSA-N
- O=C(NCc1ccccn1)C1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1
MolClass #153092
LXPIKAOAZHSDBB-UHFFFAOYSA-N
- CCCC(C)C(=O)NCc1ccccn1
MolClass #153093
ZHPYIOVVVAOOHQ-UHFFFAOYSA-N
- O=C(Cc1cccc2ccccc12)NCc1ccccn1
MolClass #153094
OWTSARZXTZICOY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1NCc1ccccn1)N1CCN(CC1)C(=O)c1ccc(Cl)cc1
MolClass #153095
BUPHALJOVHALJH-UHFFFAOYSA-N
- CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(cc1)C12CC3CC(CC(C3)C1)C2
MolClass #153096
WQAUDBNMWXZQPA-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1cc2N=C(C=C(n2n1)c1ccccc1)c1ccccc1
MolClass #153097
OUOMVLWFGBEYLI-UHFFFAOYSA-N
- Brc1ccc(cc1)c1nc(NN=Cc2cccnc2)cc(n1)c1ccccc1
MolClass #153098
RPBNQSJCACXPMD-UHFFFAOYSA-N
- CS(=O)(=O)N(CC=C)c1ccc(cc1)C(=O)NCc1ccccn1
MolClass #153099
HJCRCZMFKMQTIE-UHFFFAOYSA-N
- CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1
MolClass #153100
NXLSNOWPYPTTNQ-UHFFFAOYSA-N
- Fc1cccc(Cl)c1CC(=O)NCc1ccccn1
MolClass #153101
YOTIXYKSNOBDEX-UHFFFAOYSA-N
- Cl.Fc1ccc(CNCc2ccccn2)cc1
MolClass #153102
BZXPWCUBPNLVGF-UHFFFAOYSA-N
- CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccccn1
MolClass #153103
HBTOEDOLJXEFFI-UHFFFAOYSA-N
- Cc1ccc2c(CC(=O)NCc3ccccn3)coc2c1
MolClass #153104
YKQHEYKNHMPPEQ-UHFFFAOYSA-N
- Cc1ccc(SCc2ccc(cc2)C(=O)NCc2ccccn2)cc1
MolClass #153105
FXGNCNSLYLFSBG-UHFFFAOYSA-N
- Cc1cc2occ(CC(=O)NCc3ccccn3)c2c(C)c1Cl
MolClass #153106
BJSQDMNVBFGVJI-UHFFFAOYSA-N
- Oc1ccc(Br)cc1C(=O)NN=Cc1cccnc1
MolClass #153107
XZJWMMVOHMNBGQ-UHFFFAOYSA-N
- CN(c1ccc(cc1)C(=O)NCc1ccccn1)S(=O)(=O)c1ccc(Cl)cc1
MolClass #153108
JYWKUVFOMSQBNI-UHFFFAOYSA-N
- O=C(NCc1ccccn1)c1ccccc1c1ccccc1
MolClass #153109
BRJVJIFWOIZWMY-UHFFFAOYSA-N
- Cc1ccc2nc(cc(C(=O)NCc3ccccn3)c2c1)c1ccccn1
MolClass #153110
QCPUVBQYDSJXQR-UHFFFAOYSA-N
- Fc1cc(Cl)c(cc1F)C(=O)NCc1ccccn1
MolClass #153111
SFDUXTDXEUMGSR-UHFFFAOYSA-N
- OC(=O)C=CC(=O)NCc1ccccn1
MolClass #153112
FOQZNKXNPAOEFO-UHFFFAOYSA-N
- Cl.CC(C)(C)CC(C)(C)NCc1ccccn1
MolClass #153113
PLIFHZCCOZLLLF-UHFFFAOYSA-N
- [O-][N+](=O)c1nn(c2ccc(Cl)cc2)[n+]([O-])c1NCc1ccccn1
MolClass #153114
AIDLCHFBZBDMJV-UHFFFAOYSA-N
- CC1(C)C2(C)CCC1(CC2=O)C(=O)NCc1ccccn1
MolClass #153115
CWWKVRQIXXDVBG-UHFFFAOYSA-N
- CC1(C)C2CCC(C2)(C(=O)NCc2ccccn2)C1=C
MolClass #153116
UAEYQRVYZONRCN-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1cccc2ccccc21
MolClass #153117
BPMQSIGDQYIYQM-UHFFFAOYSA-N
- Brc1sc(cc1)C(=O)NCc1ccccn1
MolClass #153118
LKWFXGHZCLYSJJ-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)NCc1ccccn1
MolClass #153119
BEZDOZOMHQZZAU-UHFFFAOYSA-N
- Brc1ccc2nc(cc(C(=O)NCc3ccccn3)c2c1)c1cccnc1
MolClass #153120
LJMZXKBYWRWGEG-UHFFFAOYSA-N
- CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1
MolClass #153121
WPKAOZCFXTXEIO-UHFFFAOYSA-N
- CC(N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)C(=O)NCc1ccccn1
MolClass #153122
RDWOMJXKWHTMEM-UHFFFAOYSA-N
- Cl.CC(O)c1ccc(cc1)c1oc(CNCc2ccccn2)cc1
MolClass #153123
CWRBRIQGXFKLRH-UHFFFAOYSA-N
- COc1ccc2n(c(C)c(CC(=O)NCc3ccccn3)c2c1)C(=O)c1ccc(Cl)cc1
MolClass #153124
JFIQYBLHMJTKEN-UHFFFAOYSA-N
- O=C(NCc1ccccn1)C1=Cc2c(OC1=O)ccc1ccccc12
MolClass #153125
BSGGTKMKLOVHBM-UHFFFAOYSA-N
- Ic1ccc(NCC(=O)NN=Cc2cccnc2)cc1
MolClass #153126
GZVHJHWDAJUYNE-UHFFFAOYSA-N
- Oc1c(Br)cc(Br)cc1C(=O)NN=Cc1cccnc1
MolClass #153127
UBHXNASBVRPWBI-UHFFFAOYSA-N
- O=C(NCc1ccccn1)C1CCC(CC1)CN1C(=S)Nc2ccccc2C1=O
MolClass #153128
VTMMCFJKPFDVQT-UHFFFAOYSA-N
- Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCc1ccccn1
MolClass #153129
WWHARRHHVQSIAW-UHFFFAOYSA-N
- CC(Oc1ccc(cc1)C(C)(C)C)C(=O)NCc1ccccn1
MolClass #153130
MUAGDAKXIURKHP-UHFFFAOYSA-N
- Fc1ccc(cc1)N1CC(CC1=O)C(=O)NCc1ccccn1
MolClass #153131
DCVJXNPORARXSE-UHFFFAOYSA-N
- COc1ccc(cc1)c1nn(c(=O)c1=CNCc1ccccn1)c1sc2ccccc2n1
MolClass #153132
REFYQLXNPRJQQI-UHFFFAOYSA-N
- Cl.CC12CC3CC(C)(C1)CC(C3)(C2)NCc1ccccn1
MolClass #153133
UZDLZVFZCNXUCY-UHFFFAOYSA-N
- Oc1ccccc1C(=O)NCc1ccccn1
MolClass #153134
UETKAFXUXVMKPJ-UHFFFAOYSA-N
- Cl.Fc1ccccc1COc1cccc(CNCc2ccccn2)c1
MolClass #153135
CDKXFIKFJFLLDA-UHFFFAOYSA-N
- O=C1CCCN1c1cccc(c1)C(=O)NN=Cc1cccnc1
MolClass #153136
UGVHEQDRKGZQCN-UHFFFAOYSA-N
- [ClH-].C[n+]1cccc(C=NNc2nc(Cl)c(C#N)c(Cl)c2Cl)c1
MolClass #153137
JJKIAUYCSCDFTN-UHFFFAOYSA-N
- O=C(Cc1ccccc1)NN=Cc1cccnc1
MolClass #153138
SMUOPVMIAAVILN-UHFFFAOYSA-N