Molecule card · MolClass #24384
0945-0604
0945-0604: 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
- 0945-0604Compound aggregation · compound_name
- MolClass ID
- 24384
- InChIKey
- HFANHGMQAAJDMD-VCHYOVAHSA-N
- Canonical SMILES
- c1ccc(cc1)C=NNc2nc(cs2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C16H12BrN3S/c17-14-8-6-13(7-9-14)15-11-21-16(19-15)20-18-10-12-4-2-1-3-5-12/h1-11H,(H,19,20)/b18-10+
- 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.975
- 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 · 0945-0604