Molecule card · MolClass #17996

2062781

2062781: 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: 17996
InChIKey: SKAXAMCEFUXCJM-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(nn2(Cc1ccc(cc1)C(=O)O))C(F)(F)F
Standard InChI: InChI=1S/C13H11F3N2O2/c1-8-6-11(13(14,15)16)17-18(8)7-9-2-4-10(5-3-9)12(19)20/h2-6H,7H2,1H3,(H,19,20)
Stored Murcko scaffold: n1cccn1Cc2ccccc2

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.

2063348#16514
1676366#17238
24829551#30719
14725120#31536
24830542#37924
4258361#42293
22408015#42421
24831228#43149
846673#43766
4250234#44411
17387374#45858
24839220#46273
843371#46285
17388412#46508
858840#46565
22409049#46596
17515331#47848
24831686#48208
RF 05472#80607
Cc1cccc(Cn2nc(cc2C(O)=O)C(C)(C)C)c1#154985

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.751; 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 · 2062781