Molecule card · MolClass #41016
24807396
24807396: 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
- 24807396Mitochondrial Fusion · compound_name
- MolClass ID
- 41016
- InChIKey
- PYOMMFZCTIFHMA-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Oc1ccccc1C(=C2[N+](=O)[O-])N3CCOCC3
- Standard InChI
- InChI=1S/C13H12N2O5/c16-13-12(15(17)18)11(14-5-7-19-8-6-14)9-3-1-2-4-10(9)20-13/h1-4H,5-8H2
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)N3CCOCC3
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.
- 14724568#46165
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.245
- 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 · 24807396