Molecule card · MolClass #36484
17505065
17505065: 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
- 17505065Mitochondrial Fusion · compound_name
- MolClass ID
- 36484
- InChIKey
- FJXGLXVROYMCBR-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC2C(O)C3OC(OCC3(OC2(Oc1ccc(C)cc1)))c4ccco4
- Standard InChI
- InChI=1S/C20H23NO7/c1-11-5-7-13(8-6-11)26-20-16(21-12(2)22)17(23)18-15(27-20)10-25-19(28-18)14-4-3-9-24-14/h3-9,15-20,23H,10H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- o1cccc1C2OCC3OC(Oc4ccccc4)CCC3O2
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.
- 17505063#28072
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.573
- 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 · 17505065