Molecule card · MolClass #10312
2912605
2912605: 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
- 2912605HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10312
- InChIKey
- Not recorded
- Canonical SMILES
- CCOc1ccc(cc1)C(=O)CCNC(Cc2cnc[nH]2)C(O)=O
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1)CCNCC[CH]c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.182
- 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 · 2912605