Molecule card · MolClass #49742
24786041
24786041: 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
- 24786041Mitochondrial Fusion · compound_name
- MolClass ID
- 49742
- InChIKey
- PJTDHIGEIKDDBT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nnc(C(F)(F)F)s1)c2ccc(Br)s2
- Standard InChI
- InChI=1S/C8H3BrF3N3OS2/c9-4-2-1-3(17-4)5(16)13-7-15-14-6(18-7)8(10,11)12/h1-2H,(H,13,15,16)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2sccc2
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
- 4
- 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
- 111.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.687
- 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 · 24786041