Molecule card · MolClass #81320

SEW 01542

SEW 01542: 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 01542Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81320
InChIKey: CVATWJAFCPJZOS-RMKNXTFCSA-N
Canonical SMILES: O=C1C(COc2ccc(F)cc12)=Cc3c(F)cccc3Cl
Standard InChI: InChI=1S/C16H9ClF2O2/c17-13-2-1-3-14(19)11(13)6-9-8-21-15-5-4-10(18)7-12(15)16(9)20/h1-7H,8H2/b9-6+
Stored Murcko scaffold: O1c2ccccc2[CH]C(=Cc3ccccc3)C1

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.

SAPPANONE A TRIMETHYL ETHER#2103
2060397#11936
S 14382#80682
O=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21#150862
O=C1C(=Cc2c(F)cccc2Cl)COc2ccc(F)cc21#151876
Fc1ccc2OCC(=Cc3ccc(Cl)cc3)C(=O)c2c1#154853
COc1ccc2C(=O)C(COc2c1)=Cc1ccc(OC)c(O)c1#156274

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.35; 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 01542