Molecule card · MolClass #13399

1919885

1919885: 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: 13399
InChIKey: KBRZWOYMKKUDMV-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NC3Nc4ccccc4(NC3(Nc2cccc(c2)S(N)(=O)=O))
Standard InChI: InChI=1S/C22H20N6O5S2/c1-14(29)24-15-9-11-17(12-10-15)35(32,33)28-22-21(26-19-7-2-3-8-20(19)27-22)25-16-5-4-6-18(13-16)34(23,30)31/h2-13H,1H3,(H,24,29)(H,25,26)(H,27,28)(H2,23,30,31)
Stored Murcko scaffold: n1c2ccccc2nc(Nc3ccccc3)c1NSc4ccccc4

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.

1915832#12823
1604431#13349
1919978#13420
1693025#13423
1922309#13604
1604390#13651
1518366#13653
1570729#13654
1645302#13658

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 190 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.036; 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 · 1919885