Molecule card · MolClass #39142
14742180
14742180: 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
- 14742180Mitochondrial Fusion · compound_name
- MolClass ID
- 39142
- InChIKey
- COLCOIHFMMFGAP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCc3nc2ncccn2c3Br
- Standard InChI
- InChI=1S/C13H12BrN5S/c1-8-6-9(2)17-13(16-8)20-7-10-11(14)19-5-3-4-15-12(19)18-10/h3-6H,7H2,1-2H3
- 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.
- 3716878#36538
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.392
- 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 · 14742180