Molecule card · MolClass #46828
7970434
7970434: 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
- 7970434Mitochondrial Fusion · compound_name
- MolClass ID
- 46828
- InChIKey
- KLZRBKCURHEAGF-UHFFFAOYSA-N
- Canonical SMILES
- CN1C=C(C(=O)N(C)C1(=O))S(=O)(=O)N2CCN(CC2)C(=O)c3ccco3
- Standard InChI
- InChI=1S/C15H18N4O6S/c1-16-10-12(14(21)17(2)15(16)22)26(23,24)19-7-5-18(6-8-19)13(20)11-4-3-9-25-11/h3-4,9-10H,5-8H2,1-2H3
- Stored Murcko scaffold
- n1cncc(SN2CCN([CH]c3occc3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 119.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.699
- 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 · 7970434