Molecule card · MolClass #15490

1908169

1908169: 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: 15490
InChIKey: CLRDZIMWJKYTPW-JAIQZWGSSA-N
Canonical SMILES: CC2=NN(C(=O)C2(=NNc1cccc(c1)C(F)(F)F))C3=NCCS3
Standard InChI: InChI=1S/C14H12F3N5OS/c1-8-11(12(23)22(21-8)13-18-5-6-24-13)20-19-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,19H,5-6H2,1H3/b20-11-
Stored Murcko scaffold: N1=CC(=NNc2ccccc2)[CH]N1C3=NCCS3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.841; 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 · 1908169