Molecule card · MolClass #22361

3996

3996: 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: 22361
InChIKey: LAGUWJUZJRIYRI-UFYCRDLUSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)C(=O)c4nccs4
Standard InChI: InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19-,20-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2

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.

945#19434
946#19435
959#19448
965#19454
966#19455
992#19481
1001#19490
1586#20060
2487#20928
2903#21322
2905#21324
4965#23285

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.464; 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 · 3996