Molecule card · MolClass #10634
888314
888314: 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
- 888314HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10634
- InChIKey
- QYRKBKSKHGBLSD-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(Cc2noc(COc1cccc(C)c1(C))n2)
- Standard InChI
- InChI=1S/C19H20N2O3/c1-13-7-6-10-16(14(13)2)23-12-19-20-18(21-24-19)11-15-8-4-5-9-17(15)22-3/h4-10H,11-12H2,1-3H3
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)COc3ccccc3
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
- 1
- 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
- 57.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.179
- 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 · 888314