Molecule card · MolClass #47463
4246119
4246119: 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
- 4246119Mitochondrial Fusion · compound_name
- MolClass ID
- 47463
- InChIKey
- AFGUZJKGVOVUJD-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(C(=O)NCCn2ccc1ccccc12)
- Standard InChI
- InChI=1S/C18H18N2O2/c1-22-17-9-5-3-7-15(17)18(21)19-11-13-20-12-10-14-6-2-4-8-16(14)20/h2-10,12H,11,13H2,1H3,(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NCCn2ccc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.611
- 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 · 4246119