Molecule card · MolClass #10526
1287334
1287334: 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
- 1287334HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10526
- InChIKey
- ALMAGLYAFFXEEY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccccc3(NC(=O)c2ccc(COc1ccccc1)o2)
- Standard InChI
- InChI=1S/C20H17NO5/c1-24-20(23)16-9-5-6-10-17(16)21-19(22)18-12-11-15(26-18)13-25-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,21,22)
- Stored Murcko scaffold
- o1c(ccc1COc2ccccc2)[CH]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.
- 3241723#10015
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.693
- 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 · 1287334