Molecule card · MolClass #45431
24828966
24828966: 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
- 24828966Mitochondrial Fusion · compound_name
- MolClass ID
- 45431
- InChIKey
- MWKCEHYAVPFJGD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc2cc(cc1COCOc12)[N+](=O)[O-])c3ccccn3
- Standard InChI
- InChI=1S/C15H12N2O6/c18-15(13-3-1-2-4-16-13)22-8-11-6-12(17(19)20)5-10-7-21-9-23-14(10)11/h1-6H,7-9H2
- Stored Murcko scaffold
- n1ccccc1[CH]OCc2cccc3c2OCOC3
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
- 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
- 100.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.947
- 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 · 24828966