Molecule card · MolClass #50959
17413602
17413602: 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
- 17413602Mitochondrial Fusion · compound_name
- MolClass ID
- 50959
- InChIKey
- UDCRKLGIJJVBRP-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)NC(Nc1cccc(c1N2CCCCC2)Cl)=S
- Standard InChI
- InChI=1S/C16H22ClN3OS/c1-2-7-14(21)19-16(22)18-13-9-6-8-12(17)15(13)20-10-4-3-5-11-20/h6,8-9H,2-5,7,10-11H2,1H3,(H2,18,19,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)N2CCCCC2
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.
- 24796175#49522
- 22412284#49935
- FC(F)(F)c1ccc(N2CCCCC2)c(NC=C(C#N)C#N)c1#154179
- NC(=O)c1ccccc1N1CCCCC1#154215
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.885 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.365
- 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 · 17413602