Molecule card · MolClass #44955
24828439
24828439: 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
- 24828439Mitochondrial Fusion · compound_name
- MolClass ID
- 44955
- InChIKey
- BOFXWBOYTDFXGI-BUHFOSPRSA-N
- Canonical SMILES
- CN3C(=O)C(=C(C=CN(Cc1ccccc1)c2ccccc2)N(C)C3(=O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H20N4O4/c1-22-18(19(25(28)29)20(26)23(2)21(22)27)13-14-24(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3/b14-13+
- Stored Murcko scaffold
- n1cnc(cc1)C=CN(c2ccccc2)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.708
- 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 · 24828439