Molecule card · MolClass #16473

1910526

1910526: 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: 16473
InChIKey: DSWIGUGITFGKGJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1c(ccs1)n2cccc2(C(=O)C(Cl)(Cl)Cl)
Standard InChI: InChI=1S/C12H8Cl3NO3S/c1-19-11(18)9-7(4-6-20-9)16-5-2-3-8(16)10(17)12(13,14)15/h2-6H,1H3
Stored Murcko scaffold: s1ccc(c1)-n2cccc2

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.

1911507#15154
17402563#26052
24818450#26284
17411074#26703
26726607#26746
24818206#36802
24822374#39646
17402632#43591

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 76.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.199; 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 · 1910526