Molecule card · MolClass #80722

SEW 05918

SEW 05918: 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 05918Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80722
InChIKey: ZLJUCPLLBQVEDD-JFLMPSFJSA-N
Canonical SMILES: Oc4c(C=Nc1ccc(nc1Sc2ccccc2)Sc3ccccc3)cc(cc4Cl)Cl
Standard InChI: InChI=1S/C24H16Cl2N2OS2/c25-17-13-16(23(29)20(26)14-17)15-27-21-11-12-22(30-18-7-3-1-4-8-18)28-24(21)31-19-9-5-2-6-10-19/h1-15,29H/b27-15+
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 05919#80723
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.53; 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 05918