Molecule card · MolClass #10694
787920
787920: 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
- 787920HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10694
- InChIKey
- DXEOUNBMNBYGPG-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(c1ccc(C(=O)OC)s1)c2ccc(C(=O)OC)s2
- Standard InChI
- InChI=1S/C16H18O4S2/c1-5-16(2,12-8-6-10(21-12)14(17)19-3)13-9-7-11(22-13)15(18)20-4/h6-9H,5H2,1-4H3
- Stored Murcko scaffold
- s1cccc1Cc2sccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.516
- 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 · 787920