Molecule card · MolClass #47408

17407241

17407241: 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: 17407241Mitochondrial Fusion · compound_name
MolClass ID: 47408
InChIKey: ZDKZHXQLGMSFCH-UHFFFAOYSA-N
Canonical SMILES: C=CCNC(=O)c2onc(CSc1ccccc1)c2(C(=O)O)
Standard InChI: InChI=1S/C15H14N2O4S/c1-2-8-16-14(18)13-12(15(19)20)11(17-21-13)9-22-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,16,18)(H,19,20)
Stored Murcko scaffold: n1occc1CSc2ccccc2

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.

17407441#41513
17407443#47090
17407446#48664
17407427#48820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.349 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.452; 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 · 17407241