Molecule card · MolClass #10189
3233329
3233329: 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
- 3233329HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10189
- InChIKey
- RPFCWYZXPVGZMD-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)N1CCC2(CC1)(CN(C2)C(=O)Nc3cccc(F)c3)
- Standard InChI
- InChI=1S/C15H20FN3O3S/c1-23(21,22)19-7-5-15(6-8-19)10-18(11-15)14(20)17-13-4-2-3-12(16)9-13/h2-4,9H,5-8,10-11H2,1H3,(H,17,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2CC3(C2)CCNCC3
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
- 6
- 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
- 78.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.166
- 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 · 3233329