Molecule card · MolClass #11202
94381
94381: 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
- 94381HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11202
- InChIKey
- Not recorded
- Canonical SMILES
- CCN(CC)c1ccc2C=C(C(=O)Oc2(c1))c3[nH]c4ccccc4(n3)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1C=3[CH]Oc4ccccc4C3
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.
- 41044-12-6#6968
- 1637847#18347
- ZINC07342806#23543
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 58.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.995
- 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 · 94381