Molecule card · MolClass #44227
24821211
24821211: 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
- 24821211Mitochondrial Fusion · compound_name
- MolClass ID
- 44227
- InChIKey
- LORJAYIYXWOUEZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c(C(=O)OCc1ccc(C#N)cc1)n2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H12N4O4/c1-9-16-13(18(20)21)12(17(9)2)14(19)22-8-11-5-3-10(7-15)4-6-11/h3-6H,8H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]c(c1)[CH]OCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.259
- 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 · 24821211