Molecule card · MolClass #46454
22412631
22412631: 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
- 22412631Mitochondrial Fusion · compound_name
- MolClass ID
- 46454
- InChIKey
- SLGKSQAZXZMAEC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2ccn(Cc1ccccc1)n2)c3cccc(c3)Cn4cc(cn4)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C21H18N6O3/c28-21(23-20-9-10-25(24-20)13-16-5-2-1-3-6-16)18-8-4-7-17(11-18)14-26-15-19(12-22-26)27(29)30/h1-12,15H,13-14H2,(H,23,24,28)
- Stored Murcko scaffold
- n1cccn1Cc2cccc([CH]Nc3nn(cc3)Cc4ccccc4)c2
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
- 107.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.105
- 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 · 22412631