Structure of molecule 18936

Molecule card · MolClass #18936

423

423: 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
18936
InChIKey
AOFIIRBNRCTWMC-NCBUAWNKSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)O
Standard InChI
InChI=1S/C32H44N6O9/c1-3-18(2)27(38-29(43)22(11-7-8-14-33)35-28(42)21-16-20(39)12-13-25(21)40)31(45)36-23(15-19-9-5-4-6-10-19)30(44)37-24(32(46)47)17-26(34)41/h4-6,9-10,12-13,16,18,22-24,27,39-40H,3,7-8,11,14-15,17,33H2,1-2H3,(H2,34,41)(H,35,42)(H,36,45)(H,37,44)(H,38,43)(H,46,47)/t18?,22-,23-,24-,27-/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
23
CDK 2.12 · 2026-08-19
Topological polar surface area
263.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
656.728 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.758
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 · 423