Molecule card · MolClass #80782
SPB 07246
SPB 07246: 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
- SPB 07246Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80782
- InChIKey
- Not recorded
- Canonical SMILES
- CSc1nc(cc(n1)Sc2nnc([nH]2)c3ccccc3)Sc4nnc([nH]4)c5ccccc5
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc([nH]c1Sc2ncnc(Sc3nnc([nH]3)-c4ccccc4)c2)-c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 184.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.108
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 07246