Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Clc1nc2ccccc2cc1C=NNC(=O)Cc1ccccc1
MolClass #153139
NGKKYRQBQLXXGI-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1OCC(=O)NN=Cc1cccnc1)C(C)(C)CC(C)(C)C
MolClass #153140
ACKQYAMQJXZJGH-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NN=Cc2cccnc2)cc1
MolClass #153141
TUBWURJHWJLTBN-UHFFFAOYSA-N
- Clc1ccc(Nc2nc(NN=Cc3cccnc3)nc(n2)N2CCOCC2)cc1
MolClass #153142
VYOFVEDWGKLKGL-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)C(NC(=O)c1ccccc1)=Cc1ccc2OCOc2c1
MolClass #153143
YBYQIRZFLFWHBP-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1occc1
MolClass #153144
HLTSONUEBAFXNJ-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)NN=Cc1cccnc1
MolClass #153145
HUDQYVNEQZZAQY-UHFFFAOYSA-N
- O=C(CC#N)NN=Cc1cccnc1
MolClass #153146
BHDFKOGGZICNNJ-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(CC(=O)NN=Cc2cccnc2)cc1
MolClass #153147
UEFXYQKBDYIIMA-UHFFFAOYSA-N
- Fc1cccc(c1)C(=O)NN=Cc1cc2ccccc2nc1Cl
MolClass #153148
UWTFHYPUAQRBFI-UHFFFAOYSA-N
- Clc1nc2ccccc2cc1C=NNC(=O)CNc1ccc2ccccc2c1
MolClass #153149
LQJZSQNIRIQIHA-UHFFFAOYSA-N
- Clc1c(sc2ccccc12)C(=O)NN=Cc1cccnc1
MolClass #153150
XKJLHPRAAXQMQH-UHFFFAOYSA-N
- Oc1ccccc1C(=O)NN=Cc1cccnc1
MolClass #153151
MJUFMNKLYSRONJ-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)C1CC1c1ccccc1
MolClass #153152
YFGOGDHLFDCVHJ-UHFFFAOYSA-N
- Cc1c(sc(N)c1C#N)C(=O)NN=Cc1cccnc1
MolClass #153153
JMXNBXGKXHXHOK-UHFFFAOYSA-N
- Oc1ccc(cc1)C(=O)NN=Cc1cccnc1
MolClass #153154
ONZXDTREJDWPHF-UHFFFAOYSA-N
- Oc1cc2ccccc2cc1C(=O)NN=Cc1cccnc1
MolClass #153155
LUGYAYWAJPEZCO-UHFFFAOYSA-N
- Cc1ccc2cc(C=NNc3cc(c4ccccc4)c4cc(Br)ccc4n3)c(Cl)nc2c1
MolClass #153156
AMWIGTZRMGQXRI-UHFFFAOYSA-N
- COc1ccc(NC(=O)C(=O)NN=Cc2cccnc2)c(OC)c1
MolClass #153157
QMQFSPRQVHBGIR-UHFFFAOYSA-N
- CCCCCCCC(=O)NN=Cc1cccnc1
MolClass #153158
GLXFAVDYEVTNBN-UHFFFAOYSA-N
- Cc1ccc(OCC(=O)NN=Cc2cc3ccccc3nc2Cl)cc1C
MolClass #153159
RUKWSOHHALXGLU-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C(=O)NN=Cc1cccnc1
MolClass #153160
POBZYYJCIYXZTG-UHFFFAOYSA-N
- CCOc1ccc2cc(C=NNc3nc4ccc(C)cc4c(n3)c3ccccc3)c(Cl)nc2c1
MolClass #153161
KQRAWSWUNMQUJF-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)C(NC(=O)c1ccccc1)=Cc1sccc1
MolClass #153162
UFMRZNNBEUSYRA-UHFFFAOYSA-N
- CC(=NNC(=O)c1ccc(cc1)C(C)(C)C)c1cccnc1
MolClass #153163
WGBQYGMZXDCICU-UHFFFAOYSA-N
- Fc1cccc(c1)C(=O)NN=Cc1cccnc1
MolClass #153164
MJSMRKKPXLTIIJ-UHFFFAOYSA-N
- Cc1ccc(cc1)S(=O)(=O)NN=Cc1cccnc1
MolClass #153165
PMQPVPKXDUISEM-UHFFFAOYSA-N
- CC1(CC1(Br)Br)C(=O)NN=Cc1cccnc1
MolClass #153166
ZUKMBGONWNFDNH-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(=O)NN=Cc1cccnc1
MolClass #153167
QPANAFUOHONDFB-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(C)ccc1OCC(=O)NN=Cc1cc2ccccc2nc1Cl
MolClass #153168
SHOZRNBOHYECAJ-UHFFFAOYSA-N
- Clc1nnc(NN=Cc2cccnc2)c2ccccc12
MolClass #153169
ZLDMERSRRLQWIV-UHFFFAOYSA-N
- CCOC(=O)NN=Cc1cccnc1
MolClass #153170
IBTLYWKYCUYJSG-UHFFFAOYSA-N
- Cc1ccc(Sc2nc3ccccc3cc2C=NNC(=O)c2occc2)cc1
MolClass #153171
DZCXPDHNCFEFQE-UHFFFAOYSA-N
- S=C1NN=C(N1c1cccc2ccccc21)c1cccnc1
MolClass #153172
VBWXCXRWTDDZNC-UHFFFAOYSA-N
- Cc1ccccc1NCC(=O)NN=Cc1cccnc1
MolClass #153173
FJJGWPQURHHADV-UHFFFAOYSA-N
- Clc1nc2ccccc2cc1C=NNC(=O)c1ccc(Br)cc1
MolClass #153174
DWTRCDDHPRGOOY-UHFFFAOYSA-N
- CC(=NNC(=O)C1CC1)c1cccnc1
MolClass #153175
JDMFURDTIDPEAJ-UHFFFAOYSA-N
- Clc1ccc(cc1Cl)C(=O)NN=Cc1cccnc1
MolClass #153176
GWQVBBNLNIMGIR-UHFFFAOYSA-N
- CCCCCC(=O)NN=Cc1cccnc1
MolClass #153177
JHKOORSAARYROG-UHFFFAOYSA-N
- Cc1cc(NN=Cc2cccnc2)nc(n1)c1ccccc1O
MolClass #153178
LASPLHOIFSJPAA-UHFFFAOYSA-N
- C1CN(CCO1)c1nc(NN=Cc2cccnc2)nc(n1)N1CCOCC1
MolClass #153179
GSBMTQUMHVVFCB-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1cccnc1
MolClass #153180
UPHZOSQZSJURSS-UHFFFAOYSA-N
- Cc1cccc(NC(=O)CCC(=O)NN=Cc2cccnc2)c1
MolClass #153181
SMFUDBOTNPHPSC-UHFFFAOYSA-N
- Cc1cccc(NCC(=O)NN=Cc2cc3ccccc3nc2Cl)c1
MolClass #153182
BSNMNTIOZBXLIU-UHFFFAOYSA-N
- COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(C)c(C)c1
MolClass #153183
PUUJWDVWQYDMQE-UHFFFAOYSA-N
- Nc1c(Cl)c(Cl)nc(C(=O)NN=Cc2cccnc2)c1Cl
MolClass #153184
NEWZLXRCASXNRT-UHFFFAOYSA-N
- CCCOc1ccc2nc(Cl)c(C=NNC(=O)c3cc(Br)ccc3O)cc2c1
MolClass #153185
YMOMSFHZRDTPMD-UHFFFAOYSA-N
- CC(=NNC(=O)c1c(Cl)cc(Cl)cc1Cl)c1cccnc1
MolClass #153186
XTRVUGRRBJHADL-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)C(=O)NN=Cc1cccnc1
MolClass #153187
IYISFJPLSDVRQB-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1nc(cc(n1)c1ccccc1)c1ccccc1
MolClass #153188
WQQWBFCRBOOHJE-UHFFFAOYSA-N
- Cc1cc(Cl)ccc1NC(=O)CCC(=O)NN=Cc1cccnc1
MolClass #153189
VBOUCVRUQHBLNO-UHFFFAOYSA-N
- O=S(=O)(NN=Cc1cccnc1)c1ccccc1
MolClass #153190
LLXOPCDYNFFJAF-UHFFFAOYSA-N
- N(N=Cc1cccnc1)c1nnc(c2ccccc2)c(n1)c1ccccc1
MolClass #153191
NWPRLTNIXGAWLS-UHFFFAOYSA-N
- CCOc1cc(C)c(cc1C(C)C)S(=O)(=O)NCc1ccccn1
MolClass #153192
RHDUAUJNLBFAFX-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)NCC(=O)NN=Cc1cccnc1
MolClass #153193
HHPBAPVAHONIGI-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)C1CCCN(C1)S(=O)(=O)c1ccccc1
MolClass #153194
LDDALLKZVSGELW-UHFFFAOYSA-N
- COc1ccccc1C(=O)NN=C(C)c1cccnc1
MolClass #153195
ZPZLHDOVXFUQAT-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1ccc(cc1)C(=O)NN=Cc1cccnc1
MolClass #153196
LKMRBERFFPBOLM-UHFFFAOYSA-N
- Brc1cncc(c1)C(=O)NN=Cc1cccnc1
MolClass #153197
YXXASCSFOXNMQM-UHFFFAOYSA-N
- O=C(NN=Cc1cccnc1)c1ccccc1
MolClass #153198
JCVMRRDGCPODBY-UHFFFAOYSA-N
- N(N=Cc1cccnc1)c1ccccn1
MolClass #153199
ZMTRKIYGCKYPTF-UHFFFAOYSA-N
- O=C(Cn1cnc2ccccc12)NN=Cc1cccnc1
MolClass #153200
AYXYPDPDBKMXKK-UHFFFAOYSA-N
- N1N=C(c2cccnc2)c2cc3ccccc3cc2N=C1c1ccccc1
MolClass #153201
MSSMUJJZCAIKJE-UHFFFAOYSA-N
- Cc1cc(C)nc(NN=C(C)c2cccnc2)n1
MolClass #153202
GAGDRQVTCIZXMS-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C(=O)NN=C(c1ccccc1)c1cccnc1
MolClass #153203
BTUUWBBVYBHVBM-UHFFFAOYSA-N
- CC(=NNC(=O)c1ccc(O)cc1O)c1cccnc1
MolClass #153204
RFKYZRQYDXRWIS-UHFFFAOYSA-N
- Clc1nc2ccccc2cc1C=NNC(=O)CN1CCOCC1
MolClass #153205
YLEBXOYGGJLSIC-UHFFFAOYSA-N
- Clc1nccnc1NN=Cc1cccnc1
MolClass #153206
DYBNZCGBRXDAIO-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1OCC(=O)NN=Cc1cc2ccccc2nc1Cl)C(C)(C)CC(C)(C)C
MolClass #153207
YGYPGEDOYHVPGA-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NN=Cc2cccnc2)c(c1)[N+]([O-])=O
MolClass #153208
VPLLHFPNAOBFOL-UHFFFAOYSA-N
- N(N=Cc1cccnc1)c1nc(NN=Cc2cccnc2)nc(n1)N(c1ccccc1)c1ccccc1
MolClass #153209
SBLDQGMLHLWUAJ-UHFFFAOYSA-N
- Cc1cc(O)nc(NN=Cc2cccnc2)n1
MolClass #153210
HCBYRTSSJRMXOJ-UHFFFAOYSA-N
- CS(=O)(=O)n1nc(nc1NCc1sccc1)c1cccnc1
MolClass #153211
LVYLFUVHTMHHAA-UHFFFAOYSA-N
- O=C(CCCNc1ccccc1)NN=Cc1cccnc1
MolClass #153212
GWSZINVYVVUVMG-UHFFFAOYSA-N
- CS(=O)(=O)NN=Cc1cccnc1
MolClass #153213
YAINSJRCPWACDX-UHFFFAOYSA-N
- Clc1cc(Cl)c(NN=Cc2cccnc2)c(Cl)c1
MolClass #153214
LKJHTHHRSFMKMJ-UHFFFAOYSA-N
- COc1ccc(cc1OC)C(=O)NN=Cc1cc2ccc(C)cc2nc1Cl
MolClass #153215
RUOHSKPQCMOBDZ-UHFFFAOYSA-N
- Cc1oc(C)c(c1)C(=O)NN=Cc1cccnc1
MolClass #153216
DYRQTZXBFNGPIA-UHFFFAOYSA-N
- FC(F)(F)c1cccc(c1)N1C(=S)NN=C1c1cccnc1
MolClass #153217
VTJLIKWIRKFYFI-UHFFFAOYSA-N
- O=C1NN=C(C=C1)C(=O)NN=Cc1cccnc1
MolClass #153218
BXATVODZVDDLRM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(=O)C=C(N(CC)CC)c1ccccc1
MolClass #153219
ZEGWQQOFMWTNNR-UHFFFAOYSA-N
- Clc1cccc(c1)c1nnc(SCC(=O)NCc2ccccc2)n1c1ccccc1
MolClass #153220
PTMGCMLJRSHNJI-UHFFFAOYSA-N
- COc1cccc(c1)c1nnc(SCC(=O)NC(C)c2ccccc2)n1c1ccccc1
MolClass #153221
CCUMBMVWYPLWRI-UHFFFAOYSA-N
- Cc1ccc(CNC(=O)CSc2nnc(n2c2ccccc2)c2ccccc2)cc1
MolClass #153222
DKQSXRFNEUIHFZ-UHFFFAOYSA-N
- Cc1ccc(CNC(=O)CSc2nnc(n2c2ccccc2)c2cccc(N)c2)cc1
MolClass #153223
HBZUWGKMBLOVJA-UHFFFAOYSA-N
- CCOc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccn1
MolClass #153224
CFCNBGSSPSUGEM-UHFFFAOYSA-N
- COc1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1
MolClass #153225
JMKFQGYSZNAANR-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C(=O)NN=C(C)c1cccnc1
MolClass #153226
PVBULABVPCUROX-UHFFFAOYSA-N
- Brc1ccc(cc1)c1nc(NN=Cc2cccnc2)c2ccccc2n1
MolClass #153227
JBUSEXSUGVMELD-UHFFFAOYSA-N
- Oc1ccccc1C1CC(=NN1S(=O)(=O)c1ccccc1)c1cccnc1
MolClass #153228
LBZHKMBOEKMDAK-UHFFFAOYSA-N
- O=C(C=C(Nc1ccccc1)c1ccccc1)c1cccc2ccccc21
MolClass #153229
HHEWBLPTOPHDIB-UHFFFAOYSA-N
- Oc1ccc(Br)cc1c1nnc(SCC(=O)NCc2ccccc2)n1c1ccccc1
MolClass #153230
JBOSXDLYVSUPPY-UHFFFAOYSA-N
- CC(NC(=O)CSc1nnc(n1c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
MolClass #153231
UEMVYLGRUYBOAX-UHFFFAOYSA-N
- Fc1ccc(cc1)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccccc1
MolClass #153232
UTBNEIBKTQXUAG-UHFFFAOYSA-N
- Cc1ccc(CNC(=O)CSc2nnc(n2c2ccc(C)c(C)c2)c2ccccc2)cc1
MolClass #153233
WZANTETZZPCMGG-UHFFFAOYSA-N
- CCOC(=O)N1CCN(CC1)c1cc(C)c2ccc(Cl)cc2n1
MolClass #153234
CRGCEENTBAVADG-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(F)c(cc1C)N1CCN(CC1)C(=O)c1ccccc1
MolClass #153235
GQEIDJWCRDSABZ-UHFFFAOYSA-N
- COc1ccc(OC)c(NC(=O)C(=O)NN=Cc2cccnc2)c1
MolClass #153236
WGJZGEUPGLMKQP-UHFFFAOYSA-N
- O=C(CSc1nnc(n1c1ccccc1)c1ccccc1)NN=Cc1cccnc1
MolClass #153237
AXMHGQHORDUOKF-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C(=O)C=C(N(CC)CC)c1ccccc1
MolClass #153238
OYGWHLNSQUYWRY-UHFFFAOYSA-N