Molecule card · MolClass #23691
ZINC32064055
ZINC32064055: 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
- ZINC32064055Metabolite Likeness · compound_name
- MolClass ID
- 23691
- InChIKey
- STAIVYHLAHFZPA-UHFFFAOYSA-N
- Canonical SMILES
- Nc2cc(nc(CSc1nc(N)c(c(n1)Cl)Br)n2)Cl
- Standard InChI
- InChI=1S/C9H7BrCl2N6S/c10-6-7(12)17-9(18-8(6)14)19-2-5-15-3(11)1-4(13)16-5/h1H,2H2,(H2,13,15,16)(H2,14,17,18)
- Stored Murcko scaffold
- n1cccnc1SCc2ncccn2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.068 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.843
- 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.
Metabolite Likeness
Dataset #15 · ZINC32064055