Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C
MolClass #151239
PSWWYXKRLRSSPB-UHFFFAOYSA-N
- COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1c1ccc(OC)cc1
MolClass #151240
WAGUQSFOTPIOAI-UHFFFAOYSA-N
- [O-][N+](=O)c1c(C=CN(C)C)n(c2ccc(OC)cc2)c2c(CN(C)C)c(O)ccc21
MolClass #151241
RKAJCIAQWYAAJJ-UHFFFAOYSA-N
- COc1ccc2N=C(C)n3c4ccccc4c(NC(C)=O)c3c2c1
MolClass #151242
GZZSCPGKKYNDJX-UHFFFAOYSA-N
- COc1cccc2c1OC(=O)c1c(N)nc3CCCCc3c21
MolClass #151243
KMHAJEWOJQHZIL-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1CC(=NN1)c1ccccc1O
MolClass #151244
DDJHAHKEGGBFSH-UHFFFAOYSA-N
- C1CCCC(CC1)Nc1ncnc2n(Cc3ccccc3)ncc12
MolClass #151245
XVDUIDVNDGWORX-UHFFFAOYSA-N
- Brc1ccccc1Nc1ncnc2n(ncc12)c1ccccc1
MolClass #151246
JPCBSLRCEYKXSE-UHFFFAOYSA-N
- Cn1ncc2c(Nc3ccc(cc3)C(O)=O)ncnc12
MolClass #151247
KTMOOROIUKZURU-UHFFFAOYSA-N
- O=C1OC(=Nc2sc3CCCCCc3c12)c1sccc1
MolClass #151248
GHXPLSBTZCUDSF-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(cc(OCC)c1O)C1Nc2cc(C)c(C)cc2NC2CC(C)(C)CC(=O)C1=2
MolClass #151249
PINDMLNUGUJJRF-UHFFFAOYSA-N
- CC1CCCN(C1)c1nc2nonc2nc1Nc1ccc2OCOc2c1
MolClass #151250
IAXVPOAFNWXWSA-UHFFFAOYSA-N
- CC1CCN(CC1)Cc1cc(Cl)c(O)c2ncccc12
MolClass #151251
QIFSIPZZUGJTOF-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Nc2sc(=Cc3occc3)c(=O)c2C(=O)OCC)cc1
MolClass #151252
WUFFBCYVAJCQJK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Nc2sc(=Cc3sccc3)c(=O)c2C(=O)OCC)cc1
MolClass #151253
RZUCKJSHIJOXMB-UHFFFAOYSA-N
- Cc1cn2c3ccccc3N(Cc3ccccc3)c2n1
MolClass #151254
FYRJCCWEVKGRTC-UHFFFAOYSA-N
- CC1(C)CC2(C=CC(=O)C=C2)C(SCc2ccccc2)=N1
MolClass #151255
DERDAKKOWIHJAY-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C1N(c2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(Cl)cc1
MolClass #151256
URQSZZFTNKTGRR-UHFFFAOYSA-N
- C1CCC(CC1)Nc1ncnc2c1oc1ccccc12
MolClass #151257
ARZXJZAPJSAZFO-UHFFFAOYSA-N
- Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1
MolClass #151258
CAZVRVVZXFTMFC-UHFFFAOYSA-N
- Fc1ccc(Nc2nc(nc3c2oc2ccccc23)c2ccccc2)cc1
MolClass #151259
YJLHCMFYTWEKNI-UHFFFAOYSA-N
- CCOC(=O)c1nnn(c1CN1CCC(=O)CC1)c1nonc1N
MolClass #151260
WQEYXOPNMCGJFO-UHFFFAOYSA-N
- NC(=O)N1CCn2c3ccc(cc3c3CCCC1c23)C1CCCCC1
MolClass #151261
GPYPKGJDNITRCU-UHFFFAOYSA-N
- CCOc1cc(cc(Br)c1OCC(O)=O)C=c1sc2ccccc2c1=O
MolClass #151262
YAJBDYJTEMAQBU-UHFFFAOYSA-N
- Cc1nnc(Nc2ccc(cc2)S(=O)(=O)Nc2sccn2)c2ccccc12
MolClass #151263
RBYDBRIGYSSDKN-UHFFFAOYSA-N
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccccc2)c2ccccc21
MolClass #151264
MZIABAQLPQXTPW-UHFFFAOYSA-N
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(O)cc2)c2ccccc21
MolClass #151265
CDAWMQZSOPLPRB-UHFFFAOYSA-N
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(NCc2ccccc2)c2ccccc21
MolClass #151266
IEBGYCJLPLXZQV-UHFFFAOYSA-N
- Cc1ccc(cc1S(N)(=O)=O)c1nnc(Nc2ccc(cc2)S(N)(=O)=O)c2ccccc21
MolClass #151267
VXNXKGJSGMZXLZ-UHFFFAOYSA-N
- CC1NC(=O)c2c(=O)oc(=Cc3cccc(I)c3)c2C=1
MolClass #151268
LCHZZRAOQUNWQK-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)N1CC(=O)C(=C1N)C1NC(=O)c2ccccc2N=1
MolClass #151269
XFFCYEZQACZDBT-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(NC(=O)CN2c3ccccc3C(=O)c3ccccc23)cc(Sc2ccc(F)cc2)c1
MolClass #151270
BCURSSUTIYOLMD-UHFFFAOYSA-N
- CCOC(=O)C(NC(=O)CN1c2ccccc2C(=O)c2ccccc12)C(=O)OCC
MolClass #151271
FIGGNTGAJIWJSD-UHFFFAOYSA-N
- CCOC(=O)C1NC(=O)c2c3CCCCc3sc2N=1
MolClass #151272
YDXBADCWZQEAFA-UHFFFAOYSA-N
- CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1C
MolClass #151273
ZJAVBVSACKEJFD-UHFFFAOYSA-N
- CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC
MolClass #151274
GZSFMKIAARFRIF-UHFFFAOYSA-N
- CCCCCNc1ncnc2c1sc1nc(N3CCOCC3)c3CCCCc3c12
MolClass #151275
KRHPZNUWRHKQCS-UHFFFAOYSA-N
- COc1cccc2c1NC1CC(C)CCC1C2(C)C
MolClass #151276
CUEHFBFZQXWACF-UHFFFAOYSA-N
- Clc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2NC(=O)Nc2c1
MolClass #151277
LUGQWQBLRXPSJD-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=Cc1oc(cc1)c1ccc2C(=O)OCc2c1)c1cccc(c1)C(O)=O
MolClass #151278
TVHZJPKUSFDCDC-UHFFFAOYSA-N
- CN1N(C(=O)C(NC2=C(NS(=O)(=O)c3ccccc23)C(=O)c2ccccc2)=C1C)c1ccccc1
MolClass #151279
ROAOPYGOYBCASE-UHFFFAOYSA-N
- OC1c2ccccc2S(=O)(=O)N(CC(=O)c2ccc(Br)cc2)C=1C(=O)c1ccccc1
MolClass #151280
UDSKDRSZPQZZRU-UHFFFAOYSA-N
- CC(Cc1ccccc1)NC=c1c(C)nn(c1=S)c1ccccc1
MolClass #151281
CTOKZEAOGJYBFJ-UHFFFAOYSA-N
- CN(C)c1nc(N)c2n(C)cnc2n1
MolClass #151282
WFRZPZWPNUBDAF-UHFFFAOYSA-N
- CCN(CC)c1ncnc2c1sc1nc3CC(C)(C)OCc3cc12
MolClass #151283
YBRSMSKHCWAFHV-UHFFFAOYSA-N
- CCOc1ccc(NC(Nc2nc(C)cc(C)n2)=NC(=O)Nc2cccc(Cl)c2)cc1
MolClass #151284
AFNWBRMKZIHUOD-UHFFFAOYSA-N
- CSc1nc(SC)c2c3CC(C)(C)OCc3sc2n1
MolClass #151285
JMMOIYLVWJFEIS-UHFFFAOYSA-N
- CC(=C)CSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C
MolClass #151286
RFQGCYMRTRXTAA-UHFFFAOYSA-N
- CCOC(=O)c1c(C)nc2c3ccccc3C(=O)c2c1c1ccc(C)cc1
MolClass #151287
FSAIFBZNTQDCOD-UHFFFAOYSA-N
- CC(C)(C)NC(=O)CSc1nnc2c3cccc4cccc(c2n1)c43
MolClass #151288
SEWOIBSXKZEYAA-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C(=O)CC1(O)C(=O)Nc2ccccc21
MolClass #151289
XSRLHLAXLIYFAJ-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C(=O)CC1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
MolClass #151290
UHKZHCCPQCGTIL-UHFFFAOYSA-N
- C1CN(CCO1)c1cc2nc3ccccc3nc2c2ccccc12
MolClass #151291
CYUDRTRCIZYOIH-UHFFFAOYSA-N
- Cc1ccc(cc1)C1N2CCCN2C(=O)N1c1ccccc1
MolClass #151292
YPLNSWMNAYLDHO-UHFFFAOYSA-N
- CCC(=O)Nc1nn2C(=O)C=C(Nc2n1)C(C)(C)C
MolClass #151293
JHOSPUBQIMQPLO-UHFFFAOYSA-N
- COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O
MolClass #151294
JCBDXPZTTDQDGK-UHFFFAOYSA-N
- NS(=O)(=O)c1ccc(cc1)n1cccc1C=C1C(=O)NN(C1=O)c1ccccc1
MolClass #151295
JTVACSPCSGFZMD-UHFFFAOYSA-N
- COc1cc(cc(OC)c1O)c1cc(c2ccccc2)c2c(ccc3ncccc32)n1
MolClass #151296
NGEXERYRHTXCJO-UHFFFAOYSA-N
- Nc1c(sc2nc(cc(c12)C(F)(F)F)c1sccc1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
MolClass #151297
PHWRYEPMCCLTCD-UHFFFAOYSA-N
- COC(=O)CC1N(COC1=O)C(=O)OCc1ccccc1
MolClass #151298
LGTHDHHKNWPELS-UHFFFAOYSA-N
- Cc1nc(NCCN2CCOCC2)c2c3CCCCc3sc2n1
MolClass #151299
IZERSQCRIGHJKQ-UHFFFAOYSA-N
- Cc1c(sc2ncnc(N3CCN(CC3)c3ccccn3)c12)C(O)=O
MolClass #151300
XRMAEAIDQXMRBR-UHFFFAOYSA-N
- Fc1ccccc1c1nc(NCc2sccc2)c2ccccc2n1
MolClass #151301
ZNCXXUBFZHSBPX-UHFFFAOYSA-N
- CN(Cc1c(O)ccc2c1OC(=O)c1ccccc12)C1CCCCC1
MolClass #151302
YQIBCBWHGJLCTN-UHFFFAOYSA-N
- C=CCN1C(=O)c2c3CCCCc3sc2N=C1SCC(=O)NCCN1CCOCC1
MolClass #151303
IEDIBDKVXJMJAF-UHFFFAOYSA-N
- CCN(CC)C(=O)C1C2CC(C)(Oc3ccccc23)N(CCO)C1=O
MolClass #151304
PQYWAEFHFWCQOD-UHFFFAOYSA-N
- NC(=O)c1sc2nc(N3CCOCC3)c3CCCCc3c2c1N
MolClass #151305
RWCWERCUGVLRID-UHFFFAOYSA-N
- CCOC(=O)c1c2CC(C)(C)OCc2sc1NC(=O)c1oc(Br)cc1
MolClass #151306
GAIGENRJQXZCMC-UHFFFAOYSA-N
- CN1N(C(=O)C(NC(=O)N2c3ccccc3Sc3ccccc23)=C1C)c1ccccc1
MolClass #151307
VAKJGPUXLIMSFQ-UHFFFAOYSA-N
- CCC(=O)Nc1ncc2C(=O)CC(Cc2n1)c1ccccc1Cl
MolClass #151308
OLSAPSHPENYVBT-UHFFFAOYSA-N
- Cc1nn(c2cccc(c2)C(O)=O)c(=O)c1=Cc1cccn1c1ccc(cc1)S(N)(=O)=O
MolClass #151309
LIGUNESZGTWQQP-UHFFFAOYSA-N
- CCc1nc2sc(C(N)=O)c(N)c2c2CCCCc12
MolClass #151310
SOJCJWKVCUXMPG-UHFFFAOYSA-N
- Nc1n(ncc1C#N)c1ncnc2sc3CCCc3c21
MolClass #151311
MYGQVQZTFLFWSC-UHFFFAOYSA-N
- Cc1sc2N=C3N(N=C(Cl)c4ccccc43)C(=O)c2c1C
MolClass #151312
VFFNLLXTKBUJGA-UHFFFAOYSA-N
- CC1CCc2c(C1)sc1N=Cn3c(C)nnc3c12
MolClass #151313
PJJIBDCCVASVHS-UHFFFAOYSA-N
- O=C1OC(C=Cc2occc2)=Nc2sc3CCCCCc3c12
MolClass #151314
ZNNZGJIDTGVHNZ-UHFFFAOYSA-N
- O=C1OC(C=Cc2sccc2)=Nc2sc3CCCCc3c12
MolClass #151315
LPWKMWIDDXVTBP-UHFFFAOYSA-N
- O=C(CSc1ncnc2sc3CCCc3c12)Nc1ccc2OCCOc2c1
MolClass #151316
GTUBLTJWBLVEGE-UHFFFAOYSA-N
- C=CCN1C(=O)c2c3CCCc3sc2N=C1SCC(=O)Nc1ccc2OCCOc2c1
MolClass #151317
FLQVDGKBQFZJRG-UHFFFAOYSA-N
- COC(=O)c1c(NC(=O)CCSc2nnc3C=CC=Cn23)sc2CCCc21
MolClass #151318
MHHFYIVNRIVYPQ-UHFFFAOYSA-N
- OC(=O)c1cccc(Nc2nc(nc3ccccc23)c2cccnc2)c1
MolClass #151319
SCDKFKBFCFAWMO-UHFFFAOYSA-N
- Cc1ccc(cc1)C(=O)CSc1nc(O)c2c(C)cc(C)nc2n1
MolClass #151320
JORCRLVQFJLLJY-UHFFFAOYSA-N
- Cc1ccc(cc1N)n1c(C)c2c(C)nnc(C)c2c1C
MolClass #151321
OBKZEVMWVGYNFV-UHFFFAOYSA-N
- CCC(=O)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12
MolClass #151322
JVMJGAFBIYKGMR-UHFFFAOYSA-N
- CC(C)(C)C(=O)Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12
MolClass #151323
JWHFFAVMKXSTAW-UHFFFAOYSA-N
- O=C(Nc1ncnc2oc(c3ccccc3)c(c3ccccc3)c12)c1occc1
MolClass #151324
WPEKBXZMGDAHCS-UHFFFAOYSA-N
- COc1ccc(O)c(c1)C1CC(=Nc2ccccc2N=1)c1occc1
MolClass #151325
OQISMEJUMUIZMF-UHFFFAOYSA-N
- Cc1ccc(O)c(c1)C1CC(=Nc2ccccc2N=1)c1sccc1
MolClass #151326
LDCRJHTVWQFOCB-UHFFFAOYSA-N
- Fc1ccc(cc1)C=C1CCCC2C(n3ncnc3NC1=2)c1ccc(F)cc1
MolClass #151327
QLQTYYJYZIXFON-UHFFFAOYSA-N
- COc1cc2N=C(CN3CCC(CC3)C(N)=O)NC(=O)c2cc1OC
MolClass #151328
YYRYOJHGHMCHQK-UHFFFAOYSA-N
- O=C1NC(SCc2sc(Nc3ccccc3)nn2)=Nc2sc3CCCc3c12
MolClass #151329
KNONMMHJDRWDIR-UHFFFAOYSA-N
- O=C(CSC1NC(=O)c2c3CCCCc3sc2N=1)NCCN1CCOCC1
MolClass #151330
QDHPTFIVHFPSEU-UHFFFAOYSA-N
- Fc1ccc(NC(=O)CCSC2=Nc3sc4CCCc4c3C(=O)N2CC=C)cc1
MolClass #151331
PHYCWKYSUVFVMB-UHFFFAOYSA-N
- O=C1N2N=C(Sc3nnc4C=CC=Cn34)c3ccccc3C2=Nc2ccccc12
MolClass #151332
SBXVPJHBDFHWIP-UHFFFAOYSA-N
- COc1ccc(cc1OC)C1CC(N(N=1)C(=O)CCC(O)=O)c1ccc(Cl)cc1
MolClass #151333
VCQQLXDZKSPAHO-UHFFFAOYSA-N
- Oc1nc(Nc2sc3ccccc3n2)nc(O)c1Cc1ccccc1
MolClass #151334
CVOKPXJNADYSFT-UHFFFAOYSA-N
- COc1ccc(cc1)c1oc2ncnc(NCCCO)c2c1c1ccc(OC)cc1
MolClass #151335
NPOZFKXPQMRTAM-UHFFFAOYSA-N
- o1cccc1c1nn2C=Nc3oc(c4ccccc4)c(c4ccccc4)c3c2n1
MolClass #151336
UWQSPMMPLDPYDJ-UHFFFAOYSA-N
- CC1(C)Cc2c(sc3N=Cn4nc(Cc5ccccc5)nc4c23)C(C)(C)N1
MolClass #151337
WNNGTNDNJMYQSE-UHFFFAOYSA-N
- CC1(C)Cc2c(sc3N=Cn4nc(nc4c23)c2occc2)C(C)(C)N1
MolClass #151338
ILYKYVUOOVRRSU-UHFFFAOYSA-N