Molecule card · MolClass #15920
2060883
2060883: 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
- MolClass ID
- 15920
- InChIKey
- HDSKPQMAJADURQ-DUXPYHPUSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(o1)Br)Nc2nccs2
- Standard InChI
- InChI=1S/C10H7BrN2O2S/c11-8-3-1-7(15-8)2-4-9(14)13-10-12-5-6-16-10/h1-6H,(H,12,13,14)/b4-2+
- Stored Murcko scaffold
- n1ccsc1N[CH]C=Cc2occc2
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
- 2
- 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
- 83.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.145 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.071
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2060883