Molecule card · MolClass #16999

1933651

1933651: 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: 16999
InChIKey: OPFMXCUBPAGBSO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1nc2nc(cc(n2(n1))C(F)(F)F)c3ccccc3
Standard InChI: InChI=1S/C15H11F3N4O2/c1-2-24-13(23)12-20-14-19-10(9-6-4-3-5-7-9)8-11(15(16,17)18)22(14)21-12/h3-8H,2H2,1H3
Stored Murcko scaffold: n1cnn2ccc(nc12)-c3ccccc3

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.

3124021#15381
24818011#32261
14741074#33454
22411916#34839
24821799#38665
24820394#45769
24820390#45995

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.833; 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 · 1933651