Molecule card · MolClass #11251
5771794
5771794: 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
- 5771794HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11251
- InChIKey
- LHLXXPZNGGZUDT-RIYZIHGNSA-N
- Canonical SMILES
- CCCCC=CC(NC(=O)Oc1cccc(c1)C(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C21H22F3NO2/c1-2-3-4-8-14-19(16-10-6-5-7-11-16)25-20(26)27-18-13-9-12-17(15-18)21(22,23)24/h5-15,19H,2-4H2,1H3,(H,25,26)/b14-8+
- Stored Murcko scaffold
- O([CH]NCc1ccccc1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.688
- 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 · 5771794