Molecule card · MolClass #17243

2070423

2070423: 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: 17243
InChIKey: DBFIPWMJVSAPCY-UHFFFAOYSA-N
Canonical SMILES: Cn1cc(c(N)n1)C(=O)Nc2ccc(F)c(F)c2(F)
Standard InChI: InChI=1S/C11H9F3N4O/c1-18-4-5(10(15)17-18)11(19)16-7-3-2-6(12)8(13)9(7)14/h2-4H,1H3,(H2,15,17)(H,16,19)
Stored Murcko scaffold: n1cc(c[nH]1)[CH]Nc2ccccc2

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.

22413345#34847
22412287#44591
17402225#45642
24821279#45712
17402336#47632

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 72.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.545; 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 · 2070423