Molecule card · MolClass #49844
22416723
22416723: 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
- 22416723Mitochondrial Fusion · compound_name
- MolClass ID
- 49844
- InChIKey
- AWZMRBBDLOSDIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2nc(nc(C)c2(c1))NC(=N)NC(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C19H20N6O/c1-11-9-12(2)16-15(10-11)13(3)21-18(23-16)24-17(20)25-19(26)22-14-7-5-4-6-8-14/h4-10H,1-3H3,(H4,20,21,22,23,24,25,26)
- Stored Murcko scaffold
- n1cc2ccccc2nc1N[CH]N[CH]Nc3ccccc3
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.
- 3118274#16949
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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 · 22416723