Molecule card · MolClass #41519
3711414
3711414: 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
- 3711414Mitochondrial Fusion · compound_name
- MolClass ID
- 41519
- InChIKey
- OWALDIYOMMBAOY-UHFFFAOYSA-N
- Canonical SMILES
- Nn1c(nnc1SCc3nc2ccccn2c3Br)c4cccnc4
- Standard InChI
- InChI=1S/C15H12BrN7S/c16-13-11(19-12-5-1-2-7-22(12)13)9-24-15-21-20-14(23(15)17)10-4-3-6-18-8-10/h1-8H,9,17H2
- Stored Murcko scaffold
- n1nc([nH]c1SCc2nc3ccccn3c2)-c4cnccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.108
- 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 · 3711414