Molecule card · MolClass #80698

SEW 02609

SEW 02609: 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 02609Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80698
InChIKey: MAZHQLQUACVMDP-DNTJNYDQSA-N
Canonical SMILES: c1cc(ccc1N=CC=3CSc2ccc(cc2C=3Cl)Cl)Cl
Standard InChI: InChI=1S/C16H10Cl3NS/c17-11-1-4-13(5-2-11)20-8-10-9-21-15-6-3-12(18)7-14(15)16(10)19/h1-8H,9H2/b20-8+
Stored Murcko scaffold: N(=CC1=Cc2ccccc2SC1)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.

ClC1=C(C=Nc2ccc(Cl)cc2)CSc2ccc(Cl)cc21#150871

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.683 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.589; 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 02609