Molecule card · MolClass #45040
24829391
24829391: 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
- 24829391Mitochondrial Fusion · compound_name
- MolClass ID
- 45040
- InChIKey
- PIXOIYKKEFLCEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc2cc(cc1COCOc12)[N+](=O)[O-])c3ccc4ccccc4(n3)
- Standard InChI
- InChI=1S/C19H14N2O6/c22-19(17-6-5-12-3-1-2-4-16(12)20-17)26-10-14-8-15(21(23)24)7-13-9-25-11-27-18(13)14/h1-8H,9-11H2
- Stored Murcko scaffold
- n1c([CH]OCc2cccc3c2OCOC3)ccc4ccccc14
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
- 366.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.302
- 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 · 24829391