Molecule card · MolClass #45816
22412768
22412768: 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
- 22412768Mitochondrial Fusion · compound_name
- MolClass ID
- 45816
- InChIKey
- YHBLOJHWHSNGKL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2(O)(CC(C)=NN2(C(=O)c1cccc(c1)Cl))
- Standard InChI
- InChI=1S/C14H15ClN2O4/c1-3-21-13(19)14(20)8-9(2)16-17(14)12(18)10-5-4-6-11(15)7-10/h4-7,20H,3,8H2,1-2H3
- Stored Murcko scaffold
- N1=CCCN1[CH]c2ccccc2
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
- 6
- 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
- 79.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.37
- 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 · 22412768