Molecule card · MolClass #49970
22410772
22410772: 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
- 22410772Mitochondrial Fusion · compound_name
- MolClass ID
- 49970
- InChIKey
- FUFXTVDTKNXZAT-RGVLZGJSSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c(c3(C=NNS(=O)(=O)c2ccc(cc2)Br))Cl
- Standard InChI
- InChI=1S/C17H14BrClN4O2S/c1-12-16(17(19)23(21-12)14-5-3-2-4-6-14)11-20-22-26(24,25)15-9-7-13(18)8-10-15/h2-11,22H,1H3/b20-11+
- Stored Murcko scaffold
- N(=Cc1cnn(c1)-c2ccccc2)NSc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.742 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.492
- 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 · 22410772