Molecule card · MolClass #44252
17411604
17411604: 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
- 17411604Mitochondrial Fusion · compound_name
- MolClass ID
- 44252
- InChIKey
- BMGPSCVGHDTSAW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)S(=O)(=O)NNC(=O)c4cc3c2ccccc2n(C)c3s4
- Standard InChI
- InChI=1S/C20H18N4O4S2/c1-12(25)21-13-7-9-14(10-8-13)30(27,28)23-22-19(26)18-11-16-15-5-3-4-6-17(15)24(2)20(16)29-18/h3-11,23H,1-2H3,(H,21,25)(H,22,26)
- Stored Murcko scaffold
- S(NN[CH]c1sc2[nH]c3ccccc3c2c1)c4ccccc4
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.
- 17412055#41834
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.889
- 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 · 17411604