Molecule card · MolClass #47122

22410247

22410247: 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: 22410247Mitochondrial Fusion · compound_name
MolClass ID: 47122
InChIKey: LHLKCILVJCXZRA-UHFFFAOYSA-N
Canonical SMILES: CC(C)NC(N(C)C1(CCCCC1(=O))c2ccccc2Cl)=S
Standard InChI: InChI=1S/C17H23ClN2OS/c1-12(2)19-16(22)20(3)17(11-7-6-10-15(17)21)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,19,22)
Stored Murcko scaffold: c1ccc(cc1)C2[CH]CCCC2

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.

868#17369
850752#29319
24829656#45161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.897 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.2; 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 · 22410247