Molecule card · MolClass #45688
24807056
24807056: 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
- 24807056Mitochondrial Fusion · compound_name
- MolClass ID
- 45688
- InChIKey
- GPUMPRZGXUEJFB-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C(=O)c2ccc(Cn1cc(cn1)[N+](=O)[O-])o2
- Standard InChI
- InChI=1S/C13H16N4O4/c1-3-15(4-2)13(18)12-6-5-11(21-12)9-16-8-10(7-14-16)17(19)20/h5-8H,3-4,9H2,1-2H3
- Stored Murcko scaffold
- n1cccn1Cc2occc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.627
- 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 · 24807056