Molecule card · MolClass #22582

4230

4230: 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: 22582
InChIKey: LNYPUAWZFHLMGZ-PZJWPPBQSA-N
Canonical SMILES: Nc4nc(CNC(=O)C3CCCN3(C(=O)C(N)C(c1ccccc1)c2ccccc2))cs4
Standard InChI: InChI=1S/C24H27N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h1-6,8-11,15,19-21H,7,12-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
Stored Murcko scaffold: n1cscc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

1080#19569

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 142.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.779; 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 · 4230