Molecule card · MolClass #44067
14721278
14721278: 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
- 14721278Mitochondrial Fusion · compound_name
- MolClass ID
- 44067
- InChIKey
- XWZAWPMDEPDHEE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(Cc1ccccc1)c4OC(N)=C(C#N)C(c2ccccc2)c34
- Standard InChI
- InChI=1S/C21H18N4O/c1-14-18-19(16-10-6-3-7-11-16)17(12-22)20(23)26-21(18)25(24-14)13-15-8-4-2-5-9-15/h2-11,19H,13,23H2,1H3
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3ccccc3)n1Cc4ccccc4
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.
- 14724791#45022
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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 · 14721278