Molecule card · MolClass #52326

863128

863128: 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: 863128Mitochondrial Fusion · compound_name
MolClass ID: 52326
InChIKey: UXGKJDDHNRKIMU-PBHICJAKSA-N
Canonical SMILES: CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(o1)S(=O)(=O)Cc2cc(C)ccc2(C)
Standard InChI: InChI=1S/C21H31N3O5S/c1-8-14(3)17(22-19(25)29-21(5,6)7)18-23-24-20(28-18)30(26,27)12-16-11-13(2)9-10-15(16)4/h9-11,14,17H,8,12H2,1-7H3,(H,22,25)/t14-,17+/m1/s1
Stored Murcko scaffold: n1nc(oc1)SCc2ccccc2

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.

24802748#34676
26662493#34753
862668#52334

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.418; 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 · 863128