Molecule card · MolClass #24547

6161-0019

6161-0019: 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

Imported compound names: 6161-0019Compound aggregation · compound_name
MolClass ID: 24547
InChIKey: WYCLSGGCWPZUKL-UHFFFAOYSA-N
Canonical SMILES: C=CCN1C(=NNC1=S)c2cc(OC)c(OC)c(c2)OC
Standard InChI: InChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)
Stored Murcko scaffold: n1c[nH]nc1-c2ccccc2

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.

844147#27919
24837618#30159
4260628#30852
7974016#31731
17406963#36136
4260628#36857
844147#36951
4258843#37029
24837618#37355
4258818#37667
4257211#38424
4245422#40524
849878#40600
14723235#40776
4260659#40888
24793857#41920
4252319#41964
24787001#42392
4247285#43784
4263490#43831

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.271; 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.

Compound aggregation
Dataset #16 · 6161-0019