Molecule card · MolClass #24363
2293-4303
2293-4303: 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
- 2293-4303Compound aggregation · compound_name
- MolClass ID
- 24363
- InChIKey
- KHVAVPVGJXBRCE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3csc(Nc2ccccc2Cl)n3
- Standard InChI
- InChI=1S/C16H13ClN2S/c1-11-6-8-12(9-7-11)15-10-20-16(19-15)18-14-5-3-2-4-13(14)17/h2-10H,1H3,(H,18,19)
- 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
- 2
- 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
- 53.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.129
- 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 · 2293-4303