Molecule card · MolClass #45029
14733827
14733827: 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
- 14733827Mitochondrial Fusion · compound_name
- MolClass ID
- 45029
- InChIKey
- XGZYMUFQBAFOFS-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(NC(=O)NC2=C(C)N(c1ccccc1)C(=O)N2(C))
- Standard InChI
- InChI=1S/C20H22N4O3/c1-4-27-17-13-9-8-12-16(17)21-19(25)22-18-14(2)24(20(26)23(18)3)15-10-6-5-7-11-15/h5-13H,4H2,1-3H3,(H2,21,22,25)
- Stored Murcko scaffold
- n1cn(cc1N[CH]Nc2ccccc2)-c3ccccc3
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.
- 4263753#39385
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.792
- 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 · 14733827