Structure of molecule 18863

Molecule card · MolClass #18863

350

350: 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
18863
InChIKey
STPAXVLLCFADQC-HARPQRPWSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NCCCC(=O)O
Standard InChI
InChI=1S/C32H45N5O8/c1-3-20(2)28(32(45)36-25(18-21-10-5-4-6-11-21)30(43)34-17-9-13-27(40)41)37-31(44)24(12-7-8-16-33)35-29(42)23-19-22(38)14-15-26(23)39/h4-6,10-11,14-15,19-20,24-25,28,38-39H,3,7-9,12-13,16-18,33H2,1-2H3,(H,34,43)(H,35,42)(H,36,45)(H,37,44)(H,40,41)/t20?,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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
23
CDK 2.12 · 2026-08-19
Topological polar surface area
220.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
627.73 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.009
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 · 350