Molecule card · MolClass #24373
1185-0334
1185-0334: 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
- 1185-0334Compound aggregation · compound_name
- MolClass ID
- 24373
- InChIKey
- AALRMFYQWJBGLW-VXLYETTFSA-N
- Canonical SMILES
- COc1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H14ClN3OS/c1-22-15-8-2-12(3-9-15)10-19-21-17-20-16(11-23-17)13-4-6-14(18)7-5-13/h2-11H,1H3,(H,20,21)/b19-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(cs2)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.714
- 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 · 1185-0334