Molecule card · MolClass #10751
709605
709605: 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
- 709605HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10751
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)c1ccc2oc(nc2(c1))c3ccc(cc3)NC(=O)c4ncn[nH]4
- Standard InChI
- null
- Stored Murcko scaffold
- n1cnc([CH]Nc2ccc(cc2)-c3nc4ccccc4o3)[nH]1
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.
- 2957275#10290
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.462
- 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 · 709605