Molecule card · MolClass #17419

1355286

1355286: 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: 17419
InChIKey: FJXUDUMAAGTBHB-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c2cccc1nsnc12)n5c(COc3ccc(cc3)Cl)nc4ccccc45
Standard InChI: InChI=1S/C20H13ClN4O3S2/c21-13-8-10-14(11-9-13)28-12-19-22-15-4-1-2-6-17(15)25(19)30(26,27)18-7-3-5-16-20(18)24-29-23-16/h1-11H,12H2
Stored Murcko scaffold: n1snc2c1cccc2Sn3c(nc4ccccc43)COc5ccccc5

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: 2; 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: 123.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.928 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.682; 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 · 1355286