Molecule card · MolClass #23596
ZINC09575535
ZINC09575535: 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
- ZINC09575535Metabolite Likeness · compound_name
- MolClass ID
- 23596
- InChIKey
- QFZMSWIXEWBGQM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3nc1ccccc1c2nc(nn23)c4ccncc4)Nc5nccs5
- Standard InChI
- InChI=1S/C19H13N7OS2/c27-15(23-18-21-9-10-28-18)11-29-19-22-14-4-2-1-3-13(14)17-24-16(25-26(17)19)12-5-7-20-8-6-12/h1-10H,11H2,(H,21,23,27)
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc3c4ccccc4nc(SC[CH]Nc5nccs5)n3n2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.925
- 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 · ZINC09575535