Molecule card · MolClass #48676
4255448
4255448: 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
- 4255448Mitochondrial Fusion · compound_name
- MolClass ID
- 48676
- InChIKey
- IKGCBPOXGKYDPP-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc5c(c1)nc(c2cncs2)n5(Cc3cc4OCOc4(cc3Br))
- Standard InChI
- InChI=1S/C18H12BrN3O2S/c19-12-6-16-15(23-10-24-16)5-11(12)8-22-14-4-2-1-3-13(14)21-18(22)17-7-20-9-25-17/h1-7,9H,8,10H2
- Stored Murcko scaffold
- n1csc(c1)-c2nc3ccccc3n2Cc4ccc5OCOc5c4
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
- 2
- 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
- 77.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.776
- 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 · 4255448