Molecule card · MolClass #10958
658458
658458: 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
- 658458HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10958
- InChIKey
- KWQYFGSNZNSTPQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(NCc1ccccn1)(C(F)(F)F)C(F)(F)F)c2ccco2
- Standard InChI
- InChI=1S/C14H11F6N3O2/c15-13(16,17)12(14(18,19)20,22-8-9-4-1-2-6-21-9)23-11(24)10-5-3-7-25-10/h1-7,22H,8H2,(H,23,24)
- Stored Murcko scaffold
- n1ccccc1CNCN[CH]c2occc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.306
- 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 · 658458