Molecule card · MolClass #23678

ZINC00096409

ZINC00096409: 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: ZINC00096409Metabolite Likeness · compound_name
MolClass ID: 23678
InChIKey: UJIAJKNRXRBDAZ-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)NCc1c(csc1SC)c2cccs2
Standard InChI: InChI=1S/C12H14N2OS3/c1-13-12(15)14-6-8-9(7-18-11(8)16-2)10-4-3-5-17-10/h3-5,7H,6H2,1-2H3,(H2,13,14,15)
Stored Murcko scaffold: s1ccc(c1)-c2sccc2

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.

14743063#51456
AZM99#92129

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.739; 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 · ZINC00096409