Molecule card · MolClass #40434
857649
857649: 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
- 857649Mitochondrial Fusion · compound_name
- MolClass ID
- 40434
- InChIKey
- PHGHGBWZGGFPCW-UHFFFAOYSA-N
- Canonical SMILES
- Cc3csc4nc(CSc2nncn2(c1ccccc1))c(n34)Br
- Standard InChI
- InChI=1S/C15H12BrN5S2/c1-10-7-22-14-18-12(13(16)21(10)14)8-23-15-19-17-9-20(15)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
- Stored Murcko scaffold
- n1nc(SCc2nc3sccn3c2)n(c1)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.451
- 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 · 857649