Molecule card · MolClass #46248
22404660
22404660: 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
- 22404660Mitochondrial Fusion · compound_name
- MolClass ID
- 46248
- InChIKey
- GWNDPSWCXFXQDZ-UHFFFAOYSA-N
- Canonical SMILES
- CC3Cc2c(ccc1C(C)=C(C)C(=O)Oc12)O3
- Standard InChI
- InChI=1S/C14H14O3/c1-7-6-11-12(16-7)5-4-10-8(2)9(3)14(15)17-13(10)11/h4-5,7H,6H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OCCc3c12
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.
- 22405491#41216
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.568
- 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.
Mitochondrial Fusion
Dataset #19 · 22404660