Molecule card · MolClass #49516

24796370

24796370: 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: 24796370Mitochondrial Fusion · compound_name
MolClass ID: 49516
InChIKey: KXSANEXATXVKJR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(OCC(=O)NNC(NC(=O)C(C)(C)C)=S)c(c1)Br
Standard InChI: InChI=1S/C15H20BrN3O3S/c1-9-5-6-11(10(16)7-9)22-8-12(20)18-19-14(23)17-13(21)15(2,3)4/h5-7H,8H2,1-4H3,(H,18,20)(H2,17,19,21,23)
Stored Murcko scaffold: c1ccccc1

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.

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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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.098; 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 · 24796370