Molecule card · MolClass #13599
1922133
1922133: 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
- 13599
- InChIKey
- BGOZILFMTYMJMO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)c3nc2ccccc2s3)c4ccc(cc4Cl)Cl
- Standard InChI
- InChI=1S/C20H12Cl2N2OS/c21-13-7-10-15(16(22)11-13)19(25)23-14-8-5-12(6-9-14)20-24-17-3-1-2-4-18(17)26-20/h1-11H,(H,23,25)
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3ccc(cc3)N[CH]c4ccccc4
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.
- 4321-1036#24706
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.917
- 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 · 1922133