Molecule card · MolClass #41143

22401838

22401838: 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: 22401838Mitochondrial Fusion · compound_name
MolClass ID: 41143
InChIKey: PUIOULMCHISUTF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CO)NC1=NS(=O)(=O)c2cc(ccc12)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H13N3O5S/c1-11(2,6-15)12-10-8-4-3-7(14(16)17)5-9(8)20(18,19)13-10/h3-5,15H,6H2,1-2H3,(H,12,13)
Stored Murcko scaffold: n1sc2ccccc2c1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.148; 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 · 22401838