Molecule card · MolClass #10812
666111
666111: 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
- 666111HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10812
- InChIKey
- UKNXBVBWXCQOKD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3noc(CCCc2ccccc2)n3
- Standard InChI
- InChI=1S/C19H20N2O3/c1-22-16-12-11-15(13-17(16)23-2)19-20-18(24-21-19)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13H,6,9-10H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CCCc3ccccc3
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
- 7
- 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
- 4.216
- 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 · 666111