Molecule card · MolClass #81330

SEW 03381

SEW 03381: 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 03381Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81330
InChIKey: XJDDNQRIADJNRW-XNTDXEJSSA-N
Canonical SMILES: N#CC(=Cc1ccc(cc1)C(F)(F)F)C(=O)c3cc(c2ccccc2)c(C(F)(F)F)s3
Standard InChI: InChI=1S/C22H11F6NOS/c23-21(24,25)16-8-6-13(7-9-16)10-15(12-29)19(30)18-11-17(14-4-2-1-3-5-14)20(31-18)22(26,27)28/h1-11H/b15-10+
Stored Murcko scaffold: s1cc(cc1[CH]C=Cc2ccccc2)-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.

N#CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1#151881

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.884; 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 03381