Molecule card · MolClass #42274
24819047
24819047: 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
- 24819047Mitochondrial Fusion · compound_name
- MolClass ID
- 42274
- InChIKey
- PPJAJGGQNARTGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2C3CC3(CN2(C(=O)c1ccc(cc1Cl)Cl))
- Standard InChI
- InChI=1S/C13H11Cl2NO3/c14-7-1-2-8(10(15)4-7)12(17)16-5-6-3-9(6)11(16)13(18)19/h1-2,4,6,9,11H,3,5H2,(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CC3CC3C2
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.
- 24817786#40931
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.7
- 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 · 24819047