Molecule card · MolClass #13654

1570729

1570729: 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: 13654
InChIKey: NKBUJKMUIIBTSH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NC3Nc4ccccc4(NC3(Nc2ccccc2))
Standard InChI: InChI=1S/C22H19N5O3S/c1-15(28)23-17-11-13-18(14-12-17)31(29,30)27-22-21(24-16-7-3-2-4-8-16)25-19-9-5-6-10-20(19)26-22/h2-14H,1H3,(H,23,28)(H,24,25)(H,26,27)
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
1919885#13399
1919978#13420
1693025#13423
1922309#13604
1604390#13651
1518366#13653
1645302#13658

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.577; 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 · 1570729