Molecule card · MolClass #21273

2849

2849: 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: 21273
InChIKey: CDRQZRZODAGYKU-DEOSSOPVSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(=O)CN3C(=O)C(CCc2ccccc23)NS(=O)(=O)c4ccc5OCCc5(c4)
Standard InChI: InChI=1S/C28H28N4O5S/c29-27(30)20-7-5-18(6-8-20)15-22(33)17-32-25-4-2-1-3-19(25)9-11-24(28(32)34)31-38(35,36)23-10-12-26-21(16-23)13-14-37-26/h1-8,10,12,16,24,31H,9,11,13-15,17H2,(H3,29,30)/t24-/m0/s1
Stored Murcko scaffold: O1c2ccc(SNC3[CH]N(c4ccccc4CC3)C[CH]Cc5ccccc5)cc2CC1

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.

2885#21305

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.613 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.034; 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 · 2849