Molecule card · MolClass #21777

3372

3372: 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: 21777
InChIKey: ZUZFUWRBEVPIHO-JOCHJYFZSA-N
Canonical SMILES: COC(=N)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
Standard InChI: InChI=1S/C25H26N4O6S/c1-34-24(26)29-36(32,33)21-14-12-20(13-15-21)27-23(30)22(16-18-8-4-2-5-9-18)28-25(31)35-17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3,(H2,26,29)(H,27,30)(H,28,31)/t22-/m1/s1
Stored Murcko scaffold: O([CH]NC([CH]Nc1ccccc1)Cc2ccccc2)Cc3ccccc3

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.

3756#22134
4951#23271

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.874; 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 · 3372