Molecule card · MolClass #16747

1908950

1908950: 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: 16747
InChIKey: DBEUQFFXDQVMNJ-DYUKFFQPSA-N
Canonical SMILES: CON=CCc1c(C#N)c(ns1)SC2NCC(CC2Cl)C(F)(F)F
Standard InChI: InChI=1S/C13H8ClF3N4OS2/c1-22-20-3-2-10-8(5-18)11(21-24-10)23-12-9(14)4-7(6-19-12)13(15,16)17/h3-4,6H,2H2,1H3/b20-3-
Stored Murcko scaffold: n1sccc1Sc2ncccc2

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: 124.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.81 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.833; 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 · 1908950