Molecule card · MolClass #19541

1052

1052: 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: 19541
InChIKey: KZMQLEQRQNCHKC-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2ccccc2(N))
Standard InChI: InChI=1S/C22H24N4O4S/c1-16-11-12-20(25-31(29,30)15-17-7-3-2-4-8-17)22(28)26(16)14-21(27)24-13-18-9-5-6-10-19(18)23/h2-12,25H,13-15,23H2,1H3,(H,24,27)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCc2ccccc2)Cc3ccccc3

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.

89#18608
86#18748
1021#19510
1022#19511
1028#19517
1034#19523
2318#20767
3238#21652
4160#22515
4224#22576
4509#22851
4950#23270

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.769; 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.

Thrombin Molecule Binding
Dataset #14 · 1052