Molecule card · MolClass #16158

1717703

1717703: 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: 16158
InChIKey: BZWJRKULNXPSQO-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)c3c(nc2n3(CC(=O)N2(c1ccc(F)cc1(F))))N(C)C4(=O)
Standard InChI: InChI=1S/C15H11F2N5O3/c1-19-12-11(13(24)20(2)15(19)25)21-6-10(23)22(14(21)18-12)9-4-3-7(16)5-8(9)17/h3-5H,6H2,1-2H3
Stored Murcko scaffold: n1c2N[CH]N[CH]c2n3c1N([CH]C3)c4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.277 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.934; 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 · 1717703