Molecule card · MolClass #47706
4246765
4246765: 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
- 4246765Mitochondrial Fusion · compound_name
- MolClass ID
- 47706
- InChIKey
- WQUKLLPKWLENJO-UHFFFAOYSA-N
- Canonical SMILES
- CN4C=C(C(=O)N1CCN(CC1)C(=O)c2ccco2)c5c3ccccc3n(C)c5(C4(=O))
- Standard InChI
- InChI=1S/C23H22N4O4/c1-24-14-16(19-15-6-3-4-7-17(15)25(2)20(19)23(24)30)21(28)26-9-11-27(12-10-26)22(29)18-8-5-13-31-18/h3-8,13-14H,9-12H2,1-2H3
- Stored Murcko scaffold
- n1cc([CH]N2CCN([CH]c3occc3)CC2)c4c(c1)[nH]c5ccccc54
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.709
- 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 · 4246765