Molecule card · MolClass #10525
1288674
1288674: 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
- 1288674HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10525
- InChIKey
- WIZAGNRJHPFDRC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3oc(COc2ccc(cc2)Cl)nc3(C#N)
- Standard InChI
- InChI=1S/C18H14ClN3O3/c1-23-14-8-4-13(5-9-14)21-18-16(10-20)22-17(25-18)11-24-15-6-2-12(19)3-7-15/h2-9,21H,11H2,1H3
- 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.
- 2949719#10299
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
- 355.776 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.775
- 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 · 1288674