Molecule card · MolClass #47071
22400983
22400983: 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
- 22400983Mitochondrial Fusion · compound_name
- MolClass ID
- 47071
- InChIKey
- LRLKBHPXGBKTLZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(CC(=O)Nc1cccc(c1)S(N)(=O)=O)c(C)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H15N5O5S/c1-8-13(18(20)21)9(2)17(16-8)7-12(19)15-10-4-3-5-11(6-10)24(14,22)23/h3-6H,7H2,1-2H3,(H,15,19)(H2,14,22,23)
- Stored Murcko scaffold
- n1cccn1C[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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.428
- 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 · 22400983