Molecule card · MolClass #13230

1918668

1918668: 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: 13230
InChIKey: GCZPYEWNPYTMFJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc2cc(c4ncnc3c5ccccc5(C(=O)c2c34))S(=O)(=O)O
Standard InChI: InChI=1S/C22H15N3O6S2/c1-12-6-8-13(9-7-12)32(27,28)25-16-10-17(33(29,30)31)21-19-18(16)22(26)15-5-3-2-4-14(15)20(19)23-11-24-21/h2-11,25H,1H3,(H,29,30,31)
Stored Murcko scaffold: n1cnc2c3ccccc3cc4c(ccc1c24)NSc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.102; 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 · 1918668