Molecule card · MolClass #14319

3068867

3068867: 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: 14319
InChIKey: ZRONYYPTTSZOEF-UHFFFAOYSA-N
Canonical SMILES: OCc1ccc(cc1)c2cc[n+](cc2)Cc3cccc(c3)OC(F)(F)F
Standard InChI: InChI=1S/C20H17F3NO2/c21-20(22,23)26-19-3-1-2-16(12-19)13-24-10-8-18(9-11-24)17-6-4-15(14-25)5-7-17/h1-12,25H,13-14H2/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2cc[n+](cc2)Cc3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 33.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.236; 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.

Auto-fluorescence Prediction
Dataset #13 · 3068867