Molecule card · MolClass #46936
24830807
24830807: 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
- 24830807Mitochondrial Fusion · compound_name
- MolClass ID
- 46936
- InChIKey
- XYYOPOPJWYUCCA-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N)=C(C(=O)COC(=O)c1ncc(c(c1Cl)Cl)Cl)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C14H11Cl3N4O5/c1-20-11(18)7(12(23)21(2)14(20)25)6(22)4-26-13(24)10-9(17)8(16)5(15)3-19-10/h3H,4,18H2,1-2H3
- Stored Murcko scaffold
- n1cncc(c1)[CH]CO[CH]c2ncccc2
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.
- 24828937#34595
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 122.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.62 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.431
- 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 · 24830807