Molecule card · MolClass #9924
5308483
5308483: 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
- 5308483HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9924
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)c2[nH]c(nc2SCC(=O)NCc3ccco3)c4cccc(c4)OC
- Standard InChI
- null
- Stored Murcko scaffold
- n1c(SC[CH]NCc2occc2)c([nH]c1-c3ccccc3)-c4ccccc4
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.
- C331-0385#24828
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.078
- 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 · 5308483