Molecule card · MolClass #80682

S 14382

S 14382: 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: S 14382Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80682
InChIKey: QQQRPLKCVLQRMZ-FMIVXFBMSA-N
Canonical SMILES: O=C1C(COc2ccccc12)=Cc3ccc(cc3)C(F)(F)F
Standard InChI: InChI=1S/C17H11F3O2/c18-17(19,20)13-7-5-11(6-8-13)9-12-10-22-15-4-2-1-3-14(15)16(12)21/h1-9H,10H2/b12-9+
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
SEW 01542#81320
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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.264 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.331; 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 · S 14382