Molecule card · MolClass #13469

1920328

1920328: 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: 13469
InChIKey: QUTHWDDCBINJBV-FOKLQQMPSA-N
Canonical SMILES: C=CCc4cccc(C=NNc1ncnc3c1c2CCCCc2s3)c4(O)
Standard InChI: InChI=1S/C20H20N4OS/c1-2-6-13-7-5-8-14(18(13)25)11-23-24-19-17-15-9-3-4-10-16(15)26-20(17)22-12-21-19/h2,5,7-8,11-12,25H,1,3-4,6,9-10H2,(H,21,22,24)/b23-11+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc3sc4c(c32)CCCC4

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.

1915427#12752
1920309#13467
1920331#13473

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.534; 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.

Xenopus Actin Polymerization
Dataset #12 · 1920328