Molecule card · MolClass #11087
647959
647959: 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
- 647959HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11087
- InChIKey
- UXXNENDSEHTONJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C)Sc1nc(cc(c1(C#N))C(F)(F)F)c2ccco2
- Standard InChI
- InChI=1S/C16H13F3N2O3S/c1-3-23-15(22)9(2)25-14-10(8-20)11(16(17,18)19)7-12(21-14)13-5-4-6-24-13/h4-7,9H,3H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1-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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.132
- 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 · 647959