Molecule card · MolClass #45618
17410109
17410109: 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
- 17410109Mitochondrial Fusion · compound_name
- MolClass ID
- 45618
- InChIKey
- DOCWXKAJPWTGQA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)C1CC(=NO1)c2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H17N3O4/c1-2-3-8-15-14(18)13-9-11(16-21-13)10-6-4-5-7-12(10)17(19)20/h4-7,13H,2-3,8-9H2,1H3,(H,15,18)
- Stored Murcko scaffold
- N=1OCCC1c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.874
- 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 · 17410109