Molecule card · MolClass #13611
1922374
1922374: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13611
- InChIKey
- OCFYZNMIYZUIGB-YFHOEESVSA-N
- Canonical SMILES
- COC(=O)CN2C(=O)C(=Cc1ccccc1)SC2=S
- Standard InChI
- InChI=1S/C13H11NO3S2/c1-17-11(15)8-14-12(16)10(19-13(14)18)7-9-5-3-2-4-6-9/h2-7H,8H2,1H3/b10-7-
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 1913256#11275
- 1913258#11277
- 1913474#12568
- 1922484#13626
- 1922569#13643
- 1941678#18073
- 17517386#43199
- 17517384#47349
- 24786082#49735
- CCCC(N1C(=S)SC(=Cc2ccc(Cl)cc2Cl)C1=O)C(O)=O#152352
- [O-][N+](=O)c1cc(Br)c(O)c(C=C2SC(=S)N(CC)C2=O)c1#153313
- CCOc1cc(ccc1O)C=C1SC(=S)N(CCCC(O)=O)C1=O#153327
- COc1ccc(OC)c(c1)C=C1SC(=S)N(CC(O)=O)C1=O#153340
- CC(C)C(N1C(=S)SC(=Cc2c(Cl)cccc2Cl)C1=O)C(O)=O#153472
- CCN1C(=S)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O#153512
- CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O#153546
- CCN(CC)c1ccc(C=C2SC(=S)N(C)C2=O)c(O)c1#153564
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.431
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1922374