Molecule card · MolClass #37044
17408188
17408188: 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
- 17408188Mitochondrial Fusion · compound_name
- MolClass ID
- 37044
- InChIKey
- LHWRJMCFAVKUSE-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)Cn1cnc(n1)[N+](=O)[O-])c2ccccc2
- Standard InChI
- InChI=1S/C12H13N5O3/c1-9(10-5-3-2-4-6-10)14-11(18)7-16-8-13-12(15-16)17(19)20/h2-6,8-9H,7H2,1H3,(H,14,18)
- Stored Murcko scaffold
- n1cnn(c1)C[CH]NCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.523
- 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 · 17408188