Molecule card · MolClass #10050
3239618
3239618: 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
- 3239618HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10050
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)CCCCC(=O)C=3NC(=O)NC=3(CSc1[nH]c2ccccc2(n1))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(SCC2=CN[CH]N2)[nH]c3ccccc13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.067
- 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 · 3239618