Molecule card · MolClass #20388

1917

1917: 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: 20388
InChIKey: BEZKISOROOUCKN-NDEPHWFRSA-N
Canonical SMILES: NCCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c3cccc2ccccc23
Standard InChI: InChI=1S/C32H51N7O4S/c33-20-11-7-5-3-1-2-4-6-8-19-30(40)38-22-24-39(25-23-38)31(41)28(17-13-21-36-32(34)35)37-44(42,43)29-18-12-15-26-14-9-10-16-27(26)29/h9-10,12,14-16,18,28,37H,1-8,11,13,17,19-25,33H2,(H4,34,35,36)/t28-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]CNSc2cccc3ccccc23)CC1

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.

4922#23244

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: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.851; 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 · 1917