Molecule card · MolClass #49013
24828930
24828930: 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
- 24828930Mitochondrial Fusion · compound_name
- MolClass ID
- 49013
- InChIKey
- APPRFHZVWZEWSF-JLHYYAGUSA-N
- Canonical SMILES
- N#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)NC2CCCCC2
- Standard InChI
- InChI=1S/C16H17N3O3/c17-11-13(16(20)18-14-7-2-1-3-8-14)10-12-6-4-5-9-15(12)19(21)22/h4-6,9-10,14H,1-3,7-8H2,(H,18,20)/b13-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=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.
- 22408509#50000
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.06
- 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 · 24828930