Molecule card · MolClass #46721

17514312

17514312: 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: 17514312Mitochondrial Fusion · compound_name
MolClass ID: 46721
InChIKey: INPXONNTBHZYOR-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)OCN2C(=O)C(C)=NN=C2SC
Standard InChI: InChI=1S/C17H22N4O5S2/c1-5-20(6-2)28(24,25)14-9-7-13(8-10-14)16(23)26-11-21-15(22)12(3)18-19-17(21)27-4/h7-10H,5-6,11H2,1-4H3
Stored Murcko scaffold: N=1N=CN([CH]C1)CO[CH]c2ccccc2

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.

24815614#38981
24815733#39761
17514361#44283

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.011; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17514312