Structure of molecule 22948

Molecule card · MolClass #22948

4610

4610: 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
22948
InChIKey
ASBWULHRWKPLNJ-USHQSSAASA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCN)C(=O)O
Standard InChI
InChI=1S/C34H50N6O8/c1-3-21(2)29(40-31(44)25(13-7-9-17-35)37-30(43)24-20-23(41)15-16-28(24)42)33(46)39-27(19-22-11-5-4-6-12-22)32(45)38-26(34(47)48)14-8-10-18-36/h4-6,11-12,15-16,20-21,25-27,29,41-42H,3,7-10,13-14,17-19,35-36H2,1-2H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H,47,48)/t21?,25-,26-,27-,29-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC[CH]NC[CH]NCCc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
9
CDK 2.12 · 2026-08-19
Rotatable bonds
25
CDK 2.12 · 2026-08-19
Topological polar surface area
246.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
670.798 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.728
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 · 4610