Structure of molecule 18855

Molecule card · MolClass #18855

342

342: 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
18855
InChIKey
OWDOCURJLMAIAG-OMAYTGPUSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CCSC)C(=O)O
Standard InChI
InChI=1S/C33H47N5O8S/c1-4-20(2)28(38-30(42)24(12-8-9-16-34)35-29(41)23-19-22(39)13-14-27(23)40)32(44)37-26(18-21-10-6-5-7-11-21)31(43)36-25(33(45)46)15-17-47-3/h5-7,10-11,13-14,19-20,24-26,28,39-40H,4,8-9,12,15-18,34H2,1-3H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)(H,45,46)/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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
24
CDK 2.12 · 2026-08-19
Topological polar surface area
245.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
673.822 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.824
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 · 342