Molecule card · MolClass #11161
383505
383505: 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
- 383505HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11161
- InChIKey
- Not recorded
- Canonical SMILES
- Fc3c(F)c(F)c(CSc1[nH]c2ccccc2(n1))c(F)c3(F)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(SCc2ccccc2)[nH]c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 53.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.319
- 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 · 383505