Molecule card · MolClass #9980
3244878
3244878: 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
- 3244878HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9980
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(Cc1n[nH]nn1)NCc2ccccc2Cl
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)C[CH]NCc2ccccc2
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.
- 4251156#25925
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
- 83.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.673 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.082
- 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 · 3244878