Structure of molecule 18923

Molecule card · MolClass #18923

410

410: 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
18923
InChIKey
UJBHGRWITVPYAE-OMAYTGPUSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)O
Standard InChI
InChI=1S/C34H50N8O8/c1-3-20(2)28(42-30(46)24(12-7-8-16-35)39-29(45)23-19-22(43)14-15-27(23)44)32(48)41-26(18-21-10-5-4-6-11-21)31(47)40-25(33(49)50)13-9-17-38-34(36)37/h4-6,10-11,14-15,19-20,24-26,28,43-44H,3,7-9,12-13,16-18,35H2,1-2H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)(H,49,50)(H4,36,37,38)/t20?,24-,25-,26-,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
16
CDK 2.12 · 2026-08-19
Hydrogen bond donors
10
CDK 2.12 · 2026-08-19
Rotatable bonds
25
CDK 2.12 · 2026-08-19
Topological polar surface area
284.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
698.811 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.092
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 · 410