Molecule card · MolClass #11243
3241642
3241642: 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
- 3241642HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11243
- InChIKey
- RIFRIEOIRXOTJV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C16H18FNO4S2/c1-2-22-16(19)9-10-18(12-14-4-3-11-23-14)24(20,21)15-7-5-13(17)6-8-15/h3-8,11H,2,9-10,12H2,1H3
- Stored Murcko scaffold
- s1cccc1CNSc2ccccc2
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.
- 3240951#11238
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.327
- 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 · 3241642