Structure of molecule 18918

Molecule card · MolClass #18918

405

405: 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
18918
InChIKey
IRQOBZRETHTCCY-PYVUXYJZSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)O)C(=O)O
Standard InChI
InChI=1S/C33H45N5O10/c1-3-19(2)28(38-30(44)23(11-7-8-16-34)35-29(43)22-18-21(39)12-14-26(22)40)32(46)37-25(17-20-9-5-4-6-10-20)31(45)36-24(33(47)48)13-15-27(41)42/h4-6,9-10,12,14,18-19,23-25,28,39-40H,3,7-8,11,13,15-17,34H2,1-2H3,(H,35,43)(H,36,45)(H,37,46)(H,38,44)(H,41,42)(H,47,48)/t19?,23-,24-,25-,28-/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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
9
CDK 2.12 · 2026-08-19
Rotatable bonds
24
CDK 2.12 · 2026-08-19
Topological polar surface area
257.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
671.739 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.328
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 · 405