Molecule card · MolClass #80701

SEW 02957

SEW 02957: 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 02957Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80701
InChIKey: JHYPUIPZEJEFFE-YCPBAFNGSA-N
Canonical SMILES: OC(CNCc1ccc(cc1)Cl)CON=CC=3COc2ccc(cc2C=3Cl)Cl
Standard InChI: InChI=1S/C20H19Cl3N2O3/c21-15-3-1-13(2-4-15)8-24-10-17(26)12-28-25-9-14-11-27-19-6-5-16(22)7-18(19)20(14)23/h1-7,9,17,24,26H,8,10-12H2/b25-9+
Stored Murcko scaffold: N(OCCCNCc1ccccc1)=CC2=Cc3ccccc3OC2

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.

OC(CNCc1ccc(Cl)cc1)CON=CC1=C(Cl)c2cc(Cl)ccc2OC1#150873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.859; 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 02957