Molecule card · MolClass #22782

4437

4437: 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: 22782
InChIKey: LZIUPSRPZFFNPG-BXXZMZEQSA-N
Canonical SMILES: CN(C)c4cccc1c4(cccc1S(=O)(=O)NC(Cc2ccc(cc2)C(N)NN)C(=O)N(C)C3CCCC3)
Standard InChI: InChI=1S/C28H38N6O3S/c1-33(2)25-12-6-11-23-22(25)10-7-13-26(23)38(36,37)32-24(28(35)34(3)21-8-4-5-9-21)18-19-14-16-20(17-15-19)27(29)31-30/h6-7,10-17,21,24,27,31-32H,4-5,8-9,18,29-30H2,1-3H3/t24-,27?/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1cccc2ccccc12)Cc3ccccc3)C4CCCC4

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.

3230#21644
4436#22781

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.252; 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 · 4437