Molecule card · MolClass #47765

17402940

17402940: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17402940Mitochondrial Fusion · compound_name
MolClass ID: 47765
InChIKey: APZJFAQLAAQTSW-XYOKQWHBSA-N
Canonical SMILES: COc1ccc(cc1)N2CS(=O)(=O)C(=CN(C)C)C2(=O)
Standard InChI: InChI=1S/C13H16N2O4S/c1-14(2)8-12-13(16)15(9-20(12,17)18)10-4-6-11(19-3)7-5-10/h4-8H,9H2,1-3H3/b12-8+
Stored Murcko scaffold: S1[CH][CH]N(c2ccccc2)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.

ZINC01391028#23467
17411206#45959
17402910#46085
24824334#47835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.746; 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 · 17402940