Molecule card · MolClass #44091
24783161
24783161: 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
- 24783161Mitochondrial Fusion · compound_name
- MolClass ID
- 44091
- InChIKey
- KQMKWULKLOQVCU-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)c1noc(C)c1[N+](=O)[O-])c2ccccc2
- Standard InChI
- InChI=1S/C13H13N3O4/c1-8(10-6-4-3-5-7-10)14-13(17)11-12(16(18)19)9(2)20-15-11/h3-8H,1-2H3,(H,14,17)
- Stored Murcko scaffold
- n1occc1[CH]NCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 24783161