Molecule card · MolClass #17919

1911607

1911607: 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: 17919
InChIKey: FXGCTEDHBUBTKX-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1cccn1C2NCC(CC2Cl)C(F)(F)F
Standard InChI: InChI=1S/C13H11ClF3N3O/c1-19(2)12(21)10-4-3-5-20(10)11-9(14)6-8(7-18-11)13(15,16)17/h3-7H,1-2H3
Stored Murcko scaffold: n1ccccc1-n2cccc2

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.

24818465#31479
24819928#32682
24820257#39598

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.252; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1911607