Molecule card · MolClass #45987

24788788

24788788: 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: 24788788Mitochondrial Fusion · compound_name
MolClass ID: 45987
InChIKey: YPTHWVGBJQUCBJ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)C2=NS(=O)(=O)c1cc(ccc12)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H13N3O4S/c1-3-13(4-2)11-9-6-5-8(14(15)16)7-10(9)19(17,18)12-11/h5-7H,3-4H2,1-2H3
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 283.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.389; 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 · 24788788