Molecule card · MolClass #15530

1910602

1910602: 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: 15530
InChIKey: YDADETGESHJOQR-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)c1cn(nn1)c2ccc(cc2)OC(F)(F)F)n3cncn3
Standard InChI: InChI=1S/C14H11F3N6O2/c1-9(23-8-18-7-19-23)13(24)12-6-22(21-20-12)10-2-4-11(5-3-10)25-14(15,16)17/h2-9H,1H3
Stored Murcko scaffold: n1nn(cc1[CH]Cn2ncnc2)-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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.087; 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 · 1910602