Molecule card · MolClass #45595
17512305
17512305: 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
- 17512305Mitochondrial Fusion · compound_name
- MolClass ID
- 45595
- InChIKey
- FTRJWJWFHCFMSL-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)nc(SCc3nc2ncccn2c3Br)s4
- Standard InChI
- InChI=1S/C14H9BrN4S2/c15-12-10(17-13-16-6-3-7-19(12)13)8-20-14-18-9-4-1-2-5-11(9)21-14/h1-7H,8H2
- Stored Murcko scaffold
- n1cccn2cc(nc12)CSc3nc4ccccc4s3
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.
- 17512301#35006
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.508
- 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 · 17512305