Molecule card · MolClass #41658
3717820
3717820: 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
- 3717820Mitochondrial Fusion · compound_name
- MolClass ID
- 41658
- InChIKey
- OXQCUIBPWSYWPW-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc(c(C)o1)C2=C(C)Oc3cc(ccc3(C2(=O)))OC(C)C
- Standard InChI
- InChI=1S/C20H20O6/c1-10(2)24-13-6-7-14-16(8-13)26-12(4)18(19(14)21)15-9-17(20(22)23-5)25-11(15)3/h6-10H,1-5H3
- Stored Murcko scaffold
- o1ccc(c1)C2=COc3ccccc3[CH]2
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.
- 3716956#41581
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
- 356.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.361
- 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 · 3717820