Molecule card · MolClass #22134

3756

3756: 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: 22134
InChIKey: KKAZHDXKHFARQN-OAQYLSRUSA-N
Canonical SMILES: NC(=N)NNS(=O)(=O)c1ccc(cc1)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3
Standard InChI: InChI=1S/C24H26N6O5S/c25-23(26)29-30-36(33,34)20-13-11-19(12-14-20)27-22(31)21(15-17-7-3-1-4-8-17)28-24(32)35-16-18-9-5-2-6-10-18/h1-14,21,30H,15-16H2,(H,27,31)(H,28,32)(H4,25,26,29)/t21-/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.

3372#21777
4951#23271

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.624; 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 · 3756