Molecule card · MolClass #13026

1917551

1917551: 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

MolClass ID: 13026
InChIKey: QIYSTBUWARGWON-WHYMJUELSA-N
Canonical SMILES: O=C(C=C(O)C(F)(F)C(O)=CC(=O)c1ccccc1)c2ccccc2
Standard InChI: InChI=1S/C19H14F2O4/c20-19(21,17(24)11-15(22)13-7-3-1-4-8-13)18(25)12-16(23)14-9-5-2-6-10-14/h1-12,24-25H/b17-11-,18-12-
Stored Murcko scaffold: c1ccc(cc1)[CH]C=CCC=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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.136; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1917551