Molecule card · MolClass #39333

14738880

14738880: 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: 14738880Mitochondrial Fusion · compound_name
MolClass ID: 39333
InChIKey: UFTWCMRDCDEGGM-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)S(=O)(=O)C2=CN(C)C(=O)N(C)C2(=O)
Standard InChI: InChI=1S/C12H19N3O4S/c1-9-4-6-15(7-5-9)20(18,19)10-8-13(2)12(17)14(3)11(10)16/h8-9H,4-7H2,1-3H3
Stored Murcko scaffold: n1cncc(SN2CCCCC2)c1

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.

24816855#37032
24779280#39539
7969801#41480
7971627#43993

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.176; 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 · 14738880