Molecule card · MolClass #49111
24825938
24825938: 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
- 24825938Mitochondrial Fusion · compound_name
- MolClass ID
- 49111
- InChIKey
- NIXOFIMSZROJDC-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)
- Standard InChI
- InChI=1S/C14H12N2O6S/c1-21-10-5-3-2-4-9(10)15-12(17)8-22-14(18)11-6-7-13(23-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)
- Stored Murcko scaffold
- O([CH]c1sccc1)C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.56
- 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 · 24825938