Molecule card · MolClass #10678
807479
807479: 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
- 807479HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10678
- InChIKey
- MOKVTKRDFRFAKU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Oc1ccc(cc1)C(=O)Nc2ccc(cc2)N3CCCC3
- Standard InChI
- InChI=1S/C20H24N2O2/c1-15(2)24-19-11-5-16(6-12-19)20(23)21-17-7-9-18(10-8-17)22-13-3-4-14-22/h5-12,15H,3-4,13-14H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc(cc2)N3CCCC3
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
- 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
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.626
- 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 · 807479