Molecule card · MolClass #24345
1687-0292
1687-0292: 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
- 1687-0292Compound aggregation · compound_name
- MolClass ID
- 24345
- InChIKey
- JNROUVRLSVHVDF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc(c1ccc(cc1)Br)s2)c3cccs3
- Standard InChI
- InChI=1S/C13H8BrN3OS2/c14-9-5-3-8(4-6-9)12-16-17-13(20-12)15-11(18)10-2-1-7-19-10/h1-7H,(H,15,17,18)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2sccc2)-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
- 4
- 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
- 111.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 1687-0292