Molecule card · MolClass #10338
2790144
2790144: 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
- 2790144HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10338
- InChIKey
- CAVOCRZWSBMIPC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)Nc2c(C(=O)OC)c1CCCc1s2
- Standard InChI
- InChI=1S/C14H19NO4S/c1-3-4-8-19-14(17)15-12-11(13(16)18-2)9-6-5-7-10(9)20-12/h3-8H2,1-2H3,(H,15,17)
- Stored Murcko scaffold
- s1ccc2c1CCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.349
- 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 · 2790144