Molecule card · MolClass #16919

1912963

1912963: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16919
InChIKey: CEMSPYDXDYQIQD-UHFFFAOYSA-N
Canonical SMILES: O=C3c1ccccc1C4(O)(OC(c2ccccc2)=C(C(=O)C(F)(F)F)C34(O))
Standard InChI: InChI=1S/C19H11F3O5/c20-19(21,22)16(24)13-14(10-6-2-1-3-7-10)27-18(26)12-9-5-4-8-11(12)15(23)17(13,18)25/h1-9,25-26H
Stored Murcko scaffold: O1C(=CC2[CH]c3ccccc3C12)c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.517; 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.

Auto-fluorescence Prediction
Dataset #13 · 1912963