Molecule card · MolClass #51059

17411621

17411621: 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: 17411621Mitochondrial Fusion · compound_name
MolClass ID: 51059
InChIKey: WBINWXCCDZITAL-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c2ccc(cc2)C3CCCCC3
Standard InChI: InChI=1S/C19H23NO2S/c1-15-6-5-9-18(14-15)20-23(21,22)19-12-10-17(11-13-19)16-7-3-2-4-8-16/h5-6,9-14,16,20H,2-4,7-8H2,1H3
Stored Murcko scaffold: S(Nc1ccccc1)c2ccc(cc2)C3CCCCC3

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.

17506772#50630
17432403#50842

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 54.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.924; 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 · 17411621