Molecule card · MolClass #45568
4242679
4242679: 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
- 4242679Mitochondrial Fusion · compound_name
- MolClass ID
- 45568
- InChIKey
- QZYKDEWJBZKWJS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1CCCCC1)NN2C(=O)c3ccccc3(NC2=S)
- Standard InChI
- InChI=1S/C16H20N4O2S/c21-14(8-11-19-9-4-1-5-10-19)18-20-15(22)12-6-2-3-7-13(12)17-16(20)23/h2-3,6-7H,1,4-5,8-11H2,(H,17,23)(H,18,21)
- Stored Murcko scaffold
- c1ccc2N[CH]N([CH]c2c1)N[CH]CCN3CCCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.121
- 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 · 4242679