Molecule card · MolClass #39528

17411275

17411275: 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: 17411275Mitochondrial Fusion · compound_name
MolClass ID: 39528
InChIKey: LDKATGXMPRCRBZ-UHFFFAOYSA-N
Canonical SMILES: N=C(COc1cccc(c1)Cl)NNS(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C14H14ClN3O3S/c15-11-5-4-6-12(9-11)21-10-14(16)17-18-22(19,20)13-7-2-1-3-8-13/h1-9,18H,10H2,(H2,16,17)
Stored Murcko scaffold: O(c1ccccc1)C[CH]NNSc2ccccc2

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.

17411352#40278
17411244#41372
17411053#42657

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 99.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.799 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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 · 17411275