Molecule card · MolClass #11116
645797
645797: 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
- 645797HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11116
- InChIKey
- Not recorded
- Canonical SMILES
- OC(=O)c1cn[nH]c1n2cnnn2
- Standard InChI
- null
- Stored Murcko scaffold
- n1ncn(n1)-c2ccn[nH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1
- 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 · 645797