Molecule card · MolClass #46752
7971110
7971110: 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
- 7971110Mitochondrial Fusion · compound_name
- MolClass ID
- 46752
- InChIKey
- DEHFXCAXHIYYHO-UHFFFAOYSA-N
- Canonical SMILES
- CN1C=C(C(=O)N(C)C1(=O))S(=O)(=O)N2CCN(CC2)Cc3ccccc3
- Standard InChI
- InChI=1S/C17H22N4O4S/c1-18-13-15(16(22)19(2)17(18)23)26(24,25)21-10-8-20(9-11-21)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
- Stored Murcko scaffold
- n1cncc(SN2CCN(Cc3ccccc3)CC2)c1
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.
- 24815836#48368
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.195
- 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 · 7971110