Molecule card · MolClass #43119
24799561
24799561: 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
- 24799561Mitochondrial Fusion · compound_name
- MolClass ID
- 43119
- InChIKey
- AEXHATDJJDNXCV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC2OCCc1ccccc12)c4cc(COc3ccc(F)cc3Cl)on4
- Standard InChI
- InChI=1S/C21H18ClFN2O4/c22-17-9-14(23)5-6-19(17)28-12-15-10-18(25-29-15)21(26)24-11-20-16-4-2-1-3-13(16)7-8-27-20/h1-6,9-10,20H,7-8,11-12H2,(H,24,26)
- Stored Murcko scaffold
- n1oc(cc1[CH]NCC2OCCc3ccccc32)COc4ccccc4
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.
- 24798397#43131
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.954
- 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 · 24799561