Molecule card · MolClass #46706
24813920
24813920: 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
- 24813920Mitochondrial Fusion · compound_name
- MolClass ID
- 46706
- InChIKey
- QQEIWZZBTKCXES-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NN3C(=O)c4ccccc4(NC3(c2ccccn2))
- Standard InChI
- InChI=1S/C20H18N4O3S/c1-14-9-11-15(12-10-14)28(26,27)23-24-19(18-8-4-5-13-21-18)22-17-7-3-2-6-16(17)20(24)25/h2-13,19,22-23H,1H3
- Stored Murcko scaffold
- n1ccccc1C2Nc3ccccc3[CH]N2NSc4ccccc4
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.
- 24813917#45070
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.833
- 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 · 24813920