Molecule card · MolClass #10651
871284
871284: 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
- 871284HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10651
- InChIKey
- DWRVWODUXKIOPV-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(CNCc1ccccn1)c2(OC)
- Standard InChI
- InChI=1S/C15H18N2O2/c1-18-14-8-5-6-12(15(14)19-2)10-16-11-13-7-3-4-9-17-13/h3-9,16H,10-11H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1CNCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 43.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.643
- 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 · 871284