Molecule card · MolClass #18255

1909431

1909431: 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: 18255
InChIKey: LTSPIZFHEVXVHI-UHFFFAOYSA-N
Canonical SMILES: CN(NC(=O)c1ccccc1(F))c3nc(nc2ccccc23)C(F)(F)F
Standard InChI: InChI=1S/C17H12F4N4O/c1-25(24-15(26)10-6-2-4-8-12(10)18)14-11-7-3-5-9-13(11)22-16(23-14)17(19,20)21/h2-9H,1H3,(H,24,26)
Stored Murcko scaffold: n1cnc(NN[CH]c2ccccc2)c3ccccc13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.79; 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 · 1909431