Molecule card · MolClass #17803

1418197

1418197: 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: 17803
InChIKey: SAANTESRMVIJGI-UHFFFAOYSA-N
Canonical SMILES: CN2c3ccsc3(C(O)=C(C(Nc1ccccc1)=S)S2(=O)(=O))
Standard InChI: InChI=1S/C14H12N2O3S3/c1-16-10-7-8-21-12(10)11(17)13(22(16,18)19)14(20)15-9-5-3-2-4-6-9/h2-8,17H,1H3,(H,15,20)
Stored Murcko scaffold: s1ccc2NSC([CH]Nc3ccccc3)=Cc12

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.

14733246#40507
14730051#41436

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.753; 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 · 1418197