Molecule card · MolClass #9942
4357675
4357675: 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
- 4357675HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9942
- InChIKey
- FCUDBLATUCYZEH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccccn2)C3COc4ccccc4(O3)
- Standard InChI
- InChI=1S/C17H13N3O3S/c21-16(15-9-22-13-6-1-2-7-14(13)23-15)20-17-19-12(10-24-17)11-5-3-4-8-18-11/h1-8,10,15H,9H2,(H,19,20,21)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]C3Oc4ccccc4OC3
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
- 101.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 4357675