Molecule card · MolClass #41581
3716956
3716956: 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
- 3716956Mitochondrial Fusion · compound_name
- MolClass ID
- 41581
- InChIKey
- DUQNTIRNKIMYIE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(=O)C(=C(C)Oc2(c1))c3cc(oc3(C))C(=O)OC
- Standard InChI
- InChI=1S/C18H16O6/c1-9-13(8-15(23-9)18(20)22-4)16-10(2)24-14-7-11(21-3)5-6-12(14)17(16)19/h5-8H,1-4H3
- 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.
- 3717820#41658
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 3716956