Molecule card · MolClass #45713
22414188
22414188: 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
- 22414188Mitochondrial Fusion · compound_name
- MolClass ID
- 45713
- InChIKey
- PNYNYFDIGKZNEO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)NC(=O)CCn2nc(cc2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H15N5O3/c1-9-3-4-11(14-8-9)15-13(19)5-6-17-10(2)7-12(16-17)18(20)21/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,19)
- Stored Murcko scaffold
- n1ccccc1N[CH]CCn2nccc2
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
- 4
- 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
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.648
- 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 · 22414188