Molecule card · MolClass #49935
22412284
22412284: 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
- 22412284Mitochondrial Fusion · compound_name
- MolClass ID
- 49935
- InChIKey
- HOWUELODSAXZIY-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)NC(Nc1ccccc1N2CCCCC2)=S
- Standard InChI
- InChI=1S/C17H25N3OS/c1-2-3-11-16(21)19-17(22)18-14-9-5-6-10-15(14)20-12-7-4-8-13-20/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(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
- 17413602#50959
- 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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.312
- 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 · 22412284