Molecule card · MolClass #21790

3387

3387: 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: 21790
InChIKey: WNIBZUXGBCCRGR-SANMLTNESA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(CCC(=O)OC2CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI: InChI=1S/C31H35N5O6S/c32-29(33)21-7-6-8-22(19-21)30(38)36-26(17-18-28(37)42-24-9-2-1-3-10-24)31(39)35-23-15-13-20(14-16-23)25-11-4-5-12-27(25)43(34,40)41/h4-8,11-16,19,24,26H,1-3,9-10,17-18H2,(H3,32,33)(H,35,39)(H,36,38)(H2,34,40,41)/t26-/m0/s1
Stored Murcko scaffold: O([CH]CCC([CH]Nc1ccc(cc1)-c2ccccc2)N[CH]c3ccccc3)C4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 605.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.324; 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 · 3387