Molecule card · MolClass #81341

SEW 04632

SEW 04632: 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: SEW 04632Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81341
InChIKey: DKTDVXJTYXLUIF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c2oncc2(C(=O)ON=C(N)c1ccc(cc1)Cl)
Standard InChI: InChI=1S/C15H16ClN3O3/c1-15(2,3)12-11(8-18-21-12)14(20)22-19-13(17)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,19)
Stored Murcko scaffold: n1occ(c1)[CH]ON=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.

SEW 05933#81350
SEW 05971#81351
CC(C)(C)c1nocc1C(=O)ON=C(N)c1ccc(Cl)cc1#151887

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.759 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.896; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 04632