Molecule card · MolClass #13641
1922516
1922516: 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
- 13641
- InChIKey
- CODGPSBKOVDAHN-ZROIWOOFSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)N3C(=O)C(=Cc2ccc(cc2)Br)SC3=S
- Standard InChI
- InChI=1S/C17H10BrNO3S2/c18-12-5-1-10(2-6-12)9-14-15(20)19(17(23)24-14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)/b14-9-
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)c3ccccc3
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.
- 17504527#47338
- 24802832#49445
- 24802318#49458
- Oc1cccc(c1)N1C(=S)SC(=Cc2ccccc2Cl)C1=O#152265
- Cc1ccccc1C=C1SC(=O)N(C1=O)c1ccccc1#152355
- COc1ccc(Br)cc1C=C1SC(=O)N(C1=O)c1ccccc1#152563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.868
- 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 · 1922516