Molecule card · MolClass #37002
14726791
14726791: 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
- 14726791Mitochondrial Fusion · compound_name
- MolClass ID
- 37002
- InChIKey
- CALXKFHEBRCNOE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(C(N1)c2ccc(cc2)Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H11ClN2O3/c12-8-3-1-7(2-4-8)11-9(14(16)17)5-6-10(15)13-11/h1-4,9,11H,5-6H2,(H,13,15)
- Stored Murcko scaffold
- c1ccc(cc1)C2N[CH]CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.67 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.056
- 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 · 14726791