Molecule card · MolClass #24455
2009-1465
2009-1465: 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
- 2009-1465Compound aggregation · compound_name
- MolClass ID
- 24455
- InChIKey
- BHQBTXVWSVGLGN-REZTVBANSA-N
- Canonical SMILES
- O=C(CNC(=O)c1cccs1)NN=Cc2cc(ccc2(O))Br
- Standard InChI
- InChI=1S/C14H12BrN3O3S/c15-10-3-4-11(19)9(6-10)7-17-18-13(20)8-16-14(21)12-2-1-5-22-12/h1-7,19H,8H2,(H,16,21)(H,18,20)/b17-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CN[CH]c2sccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.62
- 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 · 2009-1465