Molecule card · MolClass #11166
323197
323197: 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
- 323197HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11166
- InChIKey
- Not recorded
- Canonical SMILES
- N1NN=C(N1)c2nnc(nn2)c3n[nH]nn3
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)-c2nnc(nn2)C3=NNNN3
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
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.334
- 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 · 323197