Molecule card · MolClass #17155

1258274

1258274: 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: 17155
InChIKey: UAKSXXKKCRMYGK-UHFFFAOYSA-N
Canonical SMILES: Cc3nnc(SCC(=O)Nc1ccc2OCCOc2(c1))s3
Standard InChI: InChI=1S/C13H13N3O3S2/c1-8-15-16-13(21-8)20-7-12(17)14-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7H2,1H3,(H,14,17)
Stored Murcko scaffold: n1nc(sc1)SC[CH]Nc2ccc3OCCOc3c2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.077; 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 · 1258274