Molecule card · MolClass #10702
777911
777911: 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
- 777911HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10702
- InChIKey
- FWEPWVLEYFZGBQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)c1ccc(c(F)c1)N2CCCCCC2
- Standard InChI
- InChI=1S/C15H20FNO/c1-2-15(18)12-7-8-14(13(16)11-12)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2CCCCCC2
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.
- 17414249#50934
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.864
- 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 · 777911