Molecule card · MolClass #19739

1250

1250: 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: 19739
InChIKey: KKUDJWAGBDOUJA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2
Standard InChI: InChI=1S/C21H23N5O5S/c1-2-31-21(28)18(11-15-4-3-5-16(10-15)20(23)24)26-19(27)13-25-32(29,30)17-8-6-14(12-22)7-9-17/h3-10,18,25H,2,11,13H2,1H3,(H3,23,24)(H,26,27)
Stored Murcko scaffold: S(NC[CH]NCCc1ccccc1)c2ccccc2

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.

1229#19718
1242#19731
1247#19736
1248#19737
1252#19741
1264#19753
2736#21164
3277#21690
4013#22374
4881#23205

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.473; 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 · 1250