Molecule card · MolClass #11240
739397
739397: 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
- 739397HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11240
- InChIKey
- UZJLGSCFBMOGAY-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1nc(no1)c2ccc(cc2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C17H15FN2O/c1-2-3-16-19-17(20-21-16)14-6-4-12(5-7-14)13-8-10-15(18)11-9-13/h4-11H,2-3H2,1H3
- Stored Murcko scaffold
- n1ocnc1-c2ccc(cc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.31
- 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 · 739397