Molecule card · MolClass #23886

ZINC27351577

ZINC27351577: 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: ZINC27351577Metabolite Likeness · compound_name
MolClass ID: 23886
InChIKey: IZRZXILTVFPBOU-UHFFFAOYSA-O
Canonical SMILES: CN(C)S(=O)(=O)c1ccc(cc1)OCC[N+](C)Cc2ccc(cc2)SC
Standard InChI: InChI=1S/C19H26N2O3S2/c1-20(2)26(22,23)19-11-7-17(8-12-19)24-14-13-21(3)15-16-5-9-18(25-4)10-6-16/h5-12H,13-15H2,1-4H3/p+1
Stored Murcko scaffold: O(c1ccccc1)CC[NH2+]Cc2ccccc2

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.

Bephenium hydroxynaphthoate#1949

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.171; 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.

Metabolite Likeness
Dataset #15 · ZINC27351577