Molecule card · MolClass #10726
749958
749958: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 749958HSP90 PPI Inhibition · compound_name7973963Mitochondrial Fusion · compound_name
- MolClass ID
- 10726
- InChIKey
- WKQXQXDJRLCOTQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1ccc3CCc2ccc(O)c1c23
- Standard InChI
- InChI=1S/C14H12O2/c1-8(15)11-6-4-9-2-3-10-5-7-12(16)14(11)13(9)10/h4-7,16H,2-3H2,1H3
- Stored Murcko scaffold
- c1cc2cccc3c2c(c1)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.083
- 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 · 749958
Mitochondrial Fusion
Dataset #19 · 7973963