Molecule card · MolClass #24347
1906-0077
1906-0077: 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
- 1906-0077Compound aggregation · compound_name
- MolClass ID
- 24347
- InChIKey
- PHVARAHVSVEYIF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(Nc1nc(cs1)c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C16H13ClN2S/c1-11-4-2-3-5-14(11)18-16-19-15(10-20-16)12-6-8-13(17)9-7-12/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
- 4.918
- 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 · 1906-0077