Molecule card · MolClass #50067
22407926
22407926: 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
- 22407926Mitochondrial Fusion · compound_name
- MolClass ID
- 50067
- InChIKey
- BPDWBRUPDCOGHV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc2ccccc2
- Standard InChI
- InChI=1S/C13H10N2O5S/c16-11(14-9-4-2-1-3-5-9)8-20-13(17)10-6-7-12(21-10)15(18)19/h1-7H,8H2,(H,14,16)
- 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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.645
- 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 · 22407926