Molecule card · MolClass #42812
4241640
4241640: 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
- 4241640Mitochondrial Fusion · compound_name
- MolClass ID
- 42812
- InChIKey
- SNWWQRITSUDZLL-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nc(nn1C(c2cc(ccc2(F))Br)C=3C(=O)N(C)C)SC
- Standard InChI
- InChI=1S/C16H17BrFN5OS/c1-8-12(14(24)22(2)3)13(10-7-9(17)5-6-11(10)18)23-15(19-8)20-16(21-23)25-4/h5-7,13H,1-4H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.134
- 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 · 4241640