Molecule card · MolClass #10595
972379
972379: 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
- 972379HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10595
- InChIKey
- IKKDCAUFARXLAG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2cccc(c2(n1))S(=O)(=O)Nc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C17H14N2O4S/c1-11-5-6-12-3-2-4-16(17(12)18-11)24(20,21)19-13-7-8-14-15(9-13)23-10-22-14/h2-9,19H,10H2,1H3
- Stored Murcko scaffold
- n1cccc2cccc(SNc3ccc4OCOc4c3)c12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.622
- 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 · 972379