Molecule card · MolClass #46978
4240842
4240842: 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
- 4240842Mitochondrial Fusion · compound_name
- MolClass ID
- 46978
- InChIKey
- XALBMQVNOHJKGF-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(cc(c1)Br)c5nnc4n5(cc(CN2CCC3(CC2)(OCCO3))s4)
- Standard InChI
- InChI=1S/C18H19BrN4O2S/c19-14-3-1-2-13(10-14)16-20-21-17-23(16)12-15(26-17)11-22-6-4-18(5-7-22)24-8-9-25-18/h1-3,10,12H,4-9,11H2
- 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.
- 4250094#45283
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
- 435.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.287
- 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 · 4240842