Molecule card · MolClass #14887

1909870

1909870: 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: 14887
InChIKey: QEDAYFPFPADOFI-UHFFFAOYSA-N
Canonical SMILES: Cc2nc1n(ccs1)c2c3nnc(o3)SCc4cccc(c4)C(F)(F)F
Standard InChI: InChI=1S/C16H11F3N4OS2/c1-9-12(23-5-6-25-14(23)20-9)13-21-22-15(24-13)26-8-10-3-2-4-11(7-10)16(17,18)19/h2-7H,8H2,1H3
Stored Murcko scaffold: n1nc(oc1SCc2ccccc2)-c3cnc4sccn43

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: 0; 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: 109.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.937; 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 · 1909870