Molecule card · MolClass #39895
24808959
24808959: 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
- 24808959Mitochondrial Fusion · compound_name
- MolClass ID
- 39895
- InChIKey
- ADBXTULQWMWTBQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Oc1ccccc1C(=C2[N+](=O)[O-])N3CCCC3
- Standard InChI
- InChI=1S/C13H12N2O4/c16-13-12(15(17)18)11(14-7-3-4-8-14)9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)N3CCCC3
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.
- 24802961#37980
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.151
- 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 · 24808959