Molecule card · MolClass #45283
4250094
4250094: 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
- 4250094Mitochondrial Fusion · compound_name
- MolClass ID
- 45283
- InChIKey
- KAJJCNXEHBEAHW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c5nnc4n5(cc(CN2CCC3(CC2)(OCCO3))s4)
- Standard InChI
- InChI=1S/C18H20N4O2S/c1-2-4-14(5-3-1)16-19-20-17-22(16)13-15(25-17)12-21-8-6-18(7-9-21)23-10-11-24-18/h1-5,13H,6-12H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3cc(sc13)CN4CCC5(OCCO5)CC4
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.
- 4240842#46978
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.489
- 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 · 4250094