Molecule card · MolClass #44448
24811064
24811064: 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
- 24811064Mitochondrial Fusion · compound_name
- MolClass ID
- 44448
- InChIKey
- IBVDLOZMHHTJIF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c(C(=O)OCc1ccccc1)n2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H13N3O4/c1-9-14-12(16(18)19)11(15(9)2)13(17)20-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]c(c1)[CH]OCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.536
- 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 · 24811064