Molecule card · MolClass #43037
14739570
14739570: 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
- 14739570Mitochondrial Fusion · compound_name
- MolClass ID
- 43037
- InChIKey
- YALBWXKWEMBGSL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4cc(COc1ccc3c(c1)OC(=O)c2ccccc23)c(C)o4
- Standard InChI
- InChI=1S/C21H16O6/c1-12-13(9-19(26-12)21(23)24-2)11-25-14-7-8-16-15-5-3-4-6-17(15)20(22)27-18(16)10-14/h3-10H,11H2,1-2H3
- Stored Murcko scaffold
- o1ccc(c1)COc2ccc-3c(O[CH]c4ccccc43)c2
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.
- 24823575#29788
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.894
- 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 · 14739570