Molecule card · MolClass #17938

1940169

1940169: 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: 17938
InChIKey: YJKZDDZHZRBDKZ-UHFFFAOYSA-N
Canonical SMILES: Cc2nc(nc(Nc1ccc(cc1)Br)c2(C#N))C(F)(F)F
Standard InChI: InChI=1S/C13H8BrF3N4/c1-7-10(6-18)11(21-12(19-7)13(15,16)17)20-9-4-2-8(14)3-5-9/h2-5H,1H3,(H,19,20,21)
Stored Murcko scaffold: n1cnc(cc1)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.

50892-23-4#2433
65089-17-0#5755
762224#10711
47195592#27031
47199324#29318
24826808#30035
26732562#30843
17411150#31926
17504534#32297
47199216#32387
47194401#33476
26664431#33640
17505375#35101
17413231#42415
22400423#43652
17508955#46178
24816995#46211
AZM766#92747

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.129 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.666; 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 · 1940169