Molecule card · MolClass #10515
1306834
1306834: 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
- 1306834HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10515
- InChIKey
- GAJRSAZXMGWJQZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)Cc3ccco3
- Standard InChI
- InChI=1S/C19H18FNO3S/c1-15-4-10-19(11-5-15)25(22,23)21(14-18-3-2-12-24-18)13-16-6-8-17(20)9-7-16/h2-12H,13-14H2,1H3
- Stored Murcko scaffold
- o1cccc1CN(Sc2ccccc2)Cc3ccccc3
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.
- 718532#10736
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.825
- 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 · 1306834