Molecule card · MolClass #44217
24820588
24820588: 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
- 24820588Mitochondrial Fusion · compound_name
- MolClass ID
- 44217
- InChIKey
- AAIYJZKKBMDVSP-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)C=2COc3ccc(cc3(N=2))Cl
- Standard InChI
- InChI=1S/C14H9ClN2O3/c15-10-3-6-14-12(7-10)16-13(8-20-14)9-1-4-11(5-2-9)17(18)19/h1-7H,8H2
- Stored Murcko scaffold
- N=1c2ccccc2OCC1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.686 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.448
- 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 · 24820588