Molecule card · MolClass #80723

SEW 05919

SEW 05919: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: SEW 05919Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80723
InChIKey: OTYLONZRHSYDDJ-JVWAILMASA-N
Canonical SMILES: COc4cc(cc(C=Nc1ccc(nc1Sc2ccccc2)Sc3ccccc3)c4(O))Br
Standard InChI: InChI=1S/C25H19BrN2O2S2/c1-30-22-15-18(26)14-17(24(22)29)16-27-21-12-13-23(31-19-8-4-2-5-9-19)28-25(21)32-20-10-6-3-7-11-20/h2-16,29H,1H3/b27-16+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(nc2Sc3ccccc3)Sc4ccccc4

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 05917#80721
SEW 05918#80722
Oc1c(Br)cc(Br)cc1C=Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1#150878
Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1#150879
COc1cc(Br)cc(C=Nc2ccc(Sc3ccccc3)nc2Sc2ccccc2)c1O#150880

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.731; 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 05919