Molecule card · MolClass #47836

24786653

24786653: 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: 24786653Mitochondrial Fusion · compound_name
MolClass ID: 47836
InChIKey: IJXMTWKWYJBSMP-UHFFFAOYSA-N
Canonical SMILES: NC(=O)C1CCN(CC1)S(=O)(=O)Cc2ccccc2Cl
Standard InChI: InChI=1S/C13H17ClN2O3S/c14-12-4-2-1-3-11(12)9-20(18,19)16-7-5-10(6-8-16)13(15)17/h1-4,10H,5-9H2,(H2,15,17)
Stored Murcko scaffold: S(N1CCCCC1)Cc2ccccc2

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.

16953305#43916
24792831#46038
4247430#48382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.912; 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 · 24786653