Structure of molecule 22889

Molecule card · MolClass #22889

4549

4549: 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
22889
InChIKey
RUSZLVVGINUNMH-NDEPHWFRSA-N
Canonical SMILES
NC(=N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3cc4ccccc4(cc3(c2)))C(=O)N5CCCCCC5
Standard InChI
InChI=1S/C30H32N4O3S/c31-29(32)22-11-9-21(10-12-22)17-28(30(35)34-15-5-1-2-6-16-34)33-38(36,37)27-14-13-25-18-23-7-3-4-8-24(23)19-26(25)20-27/h3-4,7-14,18-20,28,33H,1-2,5-6,15-17H2,(H3,31,32)/t28-/m0/s1
Stored Murcko scaffold
S(NC([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4cc5ccccc5cc4c3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
124.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
528.667 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.52
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 · 4549