Molecule card · MolClass #10718
755962
755962: 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
- 755962HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10718
- InChIKey
- SFZWMWRNAXUVMW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Cl)NCc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C15H14ClNO3/c1-18-13-5-3-11(7-12(13)16)17-8-10-2-4-14-15(6-10)20-9-19-14/h2-7,17H,8-9H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CNc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.404
- 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 · 755962