Molecule card · MolClass #67215

RJC 01100

RJC 01100: 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: RJC 01100Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 67215
InChIKey: OXUZAAMYHTYRBZ-MDZDMXLPSA-N
Canonical SMILES: O=C(C=CC(=O)c1ccc(F)cc1)c2ccc(F)cc2
Standard InChI: InChI=1S/C16H10F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-10H/b10-9+
Stored Murcko scaffold: c1ccc(cc1)[CH]C=C[CH]c2ccccc2

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.

O=C(C=CC(=O)c1ccc(F)cc1)c1ccc(F)cc1#151835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.784; 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 · RJC 01100