Molecule card · MolClass #10745
713979
713979: 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
- 713979HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10745
- InChIKey
- MEQRIFNNAOMFRD-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)c3oc(COc2ccccc2(F))nc3(C#N)
- Standard InChI
- InChI=1S/C19H16FN3O2/c1-23(12-14-7-3-2-4-8-14)19-16(11-21)22-18(25-19)13-24-17-10-6-5-9-15(17)20/h2-10H,12-13H2,1H3
- Stored Murcko scaffold
- n1cc(oc1COc2ccccc2)NCc3ccccc3
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.
- 861337#52360
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.106
- 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 · 713979