Molecule card · MolClass #21937

3538

3538: 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: 21937
InChIKey: GVKGOJSGHMSOHB-HHHXNRCGSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)OCc4ccccc4
Standard InChI: InChI=1S/C31H37N7O6S/c32-13-12-28(39)35-25-10-5-11-26(20-25)45(42,43)36-27(19-23-8-4-9-24(18-23)29(33)34)30(40)37-14-16-38(17-15-37)31(41)44-21-22-6-2-1-3-7-22/h1-11,18,20,27,36H,12-17,19,21,32H2,(H3,33,34)(H,35,39)/t27-/m1/s1
Stored Murcko scaffold: O([CH]N1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1)Cc4ccccc4

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.

1373#19862

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 209.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 635.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.387; 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 · 3538