Molecule card · MolClass #10036
3240629
3240629: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3240629HSP90 PPI Inhibition · compound_name4246251Mitochondrial Fusion · compound_name
- MolClass ID
- 10036
- InChIKey
- WSJSWLQVPVZOKR-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc3c4(nc(Nc1nc(cs1)c2ccccn2)s3)
- Standard InChI
- InChI=1S/C16H12N4OS2/c1-21-12-6-4-7-13-14(12)19-16(23-13)20-15-18-11(9-22-15)10-5-2-3-8-17-10/h2-9H,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)Nc3nc4ccccc4s3
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
- 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
- 116.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.731
- 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.
HSP90 PPI Inhibition
Dataset #9 · 3240629
Mitochondrial Fusion
Dataset #19 · 4246251