Molecule card · MolClass #10299
2949719
2949719: 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
- 2949719HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10299
- InChIKey
- VAUQZYVHGDOEDQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3oc(COc2cccc(C)c2)nc3(C#N)
- Standard InChI
- InChI=1S/C19H17N3O3/c1-13-4-3-5-16(10-13)24-12-18-22-17(11-20)19(25-18)21-14-6-8-15(23-2)9-7-14/h3-10,21H,12H2,1-2H3
- Stored Murcko scaffold
- n1cc(oc1COc2ccccc2)Nc3ccccc3
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.
- 1288674#10525
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.59
- 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 · 2949719