Molecule card · MolClass #15850

1978253

1978253: 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: 15850
InChIKey: UYNLOGLMOYHGFS-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc3nnc2n3(nc(SCC(=O)Nc1nccs1)s2))Nc4nccs4
Standard InChI: InChI=1S/C13H10N8O2S5/c22-7(16-9-14-1-3-24-9)5-26-11-18-19-12-21(11)20-13(28-12)27-6-8(23)17-10-15-2-4-25-10/h1-4H,5-6H2,(H,14,16,22)(H,15,17,23)
Stored Murcko scaffold: n1nc(SC[CH]Nc2nccs2)n3nc(sc13)SC[CH]Nc4nccs4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 262.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.816; 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 · 1978253