Molecule card · MolClass #80707

SEW 03887

SEW 03887: 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 03887Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80707
InChIKey: JIAGGNSLDSCFSX-GQCTYLIASA-N
Canonical SMILES: COC(=O)c1c(ccs1)c2ccc(C=C[N+](=O)[O-])o2
Standard InChI: InChI=1S/C12H9NO5S/c1-17-12(14)11-9(5-7-19-11)10-3-2-8(18-10)4-6-13(15)16/h2-7H,1H3/b6-4+
Stored Murcko scaffold: o1cccc1-c2cscc2

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.

706051#10755
COC(=O)c1sccc1-c1ccc(C=C[N+](=O)[O-])o1#150874
COC(=O)c1sccc1c1oc(cc1)C(C)=O#154855

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.756; 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 03887