Molecule card · MolClass #10698
781698
781698: 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
- 781698HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10698
- InChIKey
- JRYZHBZAMKMHEZ-GXDHUFHOSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)N=Cc2ccco2
- Standard InChI
- InChI=1S/C13H14N2O/c1-15(2)12-7-5-11(6-8-12)14-10-13-4-3-9-16-13/h3-10H,1-2H3/b14-10+
- Stored Murcko scaffold
- N(=Cc1occc1)c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.285
- 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 · 781698