Molecule card · MolClass #18417

3119168

3119168: 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: 18417
InChIKey: UENLHCYSNQJOBT-UHFFFAOYSA-N
Canonical SMILES: CN(C(=O)Cn2nc(c1CCCCc12)C(F)(F)F)c3ccccc3
Standard InChI: InChI=1S/C17H18F3N3O/c1-22(12-7-3-2-4-8-12)15(24)11-23-14-10-6-5-9-13(14)16(21-23)17(18,19)20/h2-4,7-8H,5-6,9-11H2,1H3
Stored Murcko scaffold: [N]([CH]Cn1ncc2c1CCCC2)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.

No other molecules currently have this stored scaffold.

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: 38.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.186; 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 · 3119168