Molecule card · MolClass #22374

4013

4013: 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: 22374
InChIKey: YFHANJZAFYUYQQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c2ccc(cc2)C(=N)S
Standard InChI: InChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-4-3-5-15(10-13)19(22)23)26-18(27)12-25-33(29,30)16-8-6-14(7-9-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(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
1250#19739
1252#19741
1264#19753
2736#21164
3277#21690
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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 222.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.185; 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.

Thrombin Molecule Binding
Dataset #14 · 4013