Molecule card · MolClass #42419
24816644
24816644: 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
- 24816644Mitochondrial Fusion · compound_name
- MolClass ID
- 42419
- InChIKey
- KKNMFUKPCCPJKT-UHFFFAOYSA-N
- Canonical SMILES
- CCSC2=NCCN2(C(=O)C(C)(C)Oc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C15H19ClN2O2S/c1-4-21-14-17-9-10-18(14)13(19)15(2,3)20-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3
- Stored Murcko scaffold
- N1=CN([CH]COc2ccccc2)CC1
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.
- 7966518#44182
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.251
- 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 · 24816644