Molecule card · MolClass #43725
4250596
4250596: 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
- 4250596Mitochondrial Fusion · compound_name
- MolClass ID
- 43725
- InChIKey
- NLFLVZUKOLZUEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCN2C(=O)C3C1C=CC(C1)C3(C2(=O)))Nc4nccs4
- Standard InChI
- InChI=1S/C14H14N4O3S/c19-11-9-7-1-2-8(5-7)10(9)12(20)18(11)6-16-13(21)17-14-15-3-4-22-14/h1-4,7-10H,5-6H2,(H2,15,16,17,21)
- Stored Murcko scaffold
- n1ccsc1N[CH]NCN2[CH]C3C4C=CC(C4)C3[CH]2
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
- 7
- 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
- 119.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.412
- 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 · 4250596