Molecule card · MolClass #10493
1633229
1633229: 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
- 1633229HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10493
- InChIKey
- JMBZNSQGQKVUPF-NTEUORMPSA-N
- Canonical SMILES
- CN3c1ccccc1SC3(=CC(=O)c2cccs2)
- Standard InChI
- InChI=1S/C14H11NOS2/c1-15-10-5-2-3-6-12(10)18-14(15)9-11(16)13-7-4-8-17-13/h2-9H,1H3/b14-9+
- Stored Murcko scaffold
- s1cccc1[CH]C=C2Sc3ccccc3N2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.36
- 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 · 1633229