Molecule card · MolClass #24405
4469-0432
4469-0432: 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
- Imported compound names
- 4469-0432Compound aggregation · compound_name
- MolClass ID
- 24405
- InChIKey
- ZXHCMKPAXABHSR-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccc(cc1)Nc2nc(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H11ClN2O2S/c17-12-5-1-10(2-6-12)14-9-22-16(19-14)18-13-7-3-11(4-8-13)15(20)21/h1-9H,(H,18,19)(H,20,21)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.79 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.307
- 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.
Compound aggregation
Dataset #16 · 4469-0432