Molecule card · MolClass #9864
9604993
9604993: 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
- 9604993HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9864
- InChIKey
- CWHVUMNEZIBZFC-JYFOCSDGSA-N
- Canonical SMILES
- COc2cccc(C=NC=Nc1cccc(c1)OC)c2
- Standard InChI
- InChI=1S/C16H16N2O2/c1-19-15-7-3-5-13(9-15)11-17-12-18-14-6-4-8-16(10-14)20-2/h3-12H,1-2H3/b17-11+,18-12+
- Stored Murcko scaffold
- N(C=Nc1ccccc1)=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.621
- 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 · 9604993