Molecule card · MolClass #2379

3-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine

3-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine: 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: 3-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridineCompound accumulation in C. elegans · compound_name
MolClass ID: 2379
InChIKey: YYCGSEBPIRIIIE-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)c2nc(no2)c3cccnc3
Standard InChI: InChI=1S/C17H17N3O/c1-17(2,3)14-8-6-12(7-9-14)16-19-15(20-21-16)13-5-4-10-18-11-13/h4-11H,1-3H3
Stored Murcko scaffold: n1cccc(c1)-c2noc(n2)-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.

648645#11077
1986355#16436

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.669; 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.

Compound accumulation in C. elegans
Dataset #4 · 24.332283980354