Molecule card · MolClass #12823

1915832

1915832: 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: 12823
InChIKey: YCSQUMADCPEGTB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)NC3Nc4ccccc4(NC3(NS(=O)(=O)c2ccc(C)cc2))
Standard InChI: InChI=1S/C23H21N5O3S/c1-15-7-13-19(14-8-15)32(30,31)28-23-22(26-20-5-3-4-6-21(20)27-23)25-18-11-9-17(10-12-18)24-16(2)29/h3-14H,1-2H3,(H,24,29)(H,25,26)(H,27,28)
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.

1604431#13349
1919885#13399
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: 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: 447.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.747; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1915832