Molecule card · MolClass #13659

1733967

1733967: 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: 13659
InChIKey: HOQAWNYUTPYZBI-UHFFFAOYSA-N
Canonical SMILES: C=CCn2c(N)c(c1Nc3ccccc3(Nc12))S(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C19H16N4O2S/c1-2-12-23-18(20)17(26(24,25)13-8-4-3-5-9-13)16-19(23)22-15-11-7-6-10-14(15)21-16/h2-11H,1,12,20H2
Stored Murcko scaffold: n1c2ccccc2nc3c(Sc4ccccc4)c[nH]c13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.73; 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 · 1733967