Molecule card · MolClass #36538
3716878
3716878: 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
- 3716878Mitochondrial Fusion · compound_name
- MolClass ID
- 36538
- InChIKey
- PCAJUEPABCGDBG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)SCc3nc2ncccn2c3Br
- Standard InChI
- InChI=1S/C12H10BrN5OS/c1-7-5-9(19)17-12(15-7)20-6-8-10(13)18-4-2-3-14-11(18)16-8/h2-5H,6H2,1H3,(H,15,17,19)
- Stored Murcko scaffold
- n1cccnc1SCc2nc3ncccn3c2
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.
- 14742180#39142
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.399
- 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 · 3716878