Structure of molecule 18880

Molecule card · MolClass #18880

367

367: 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
18880
InChIKey
DMOXUYVVXRBDAT-USHQSSAASA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)O
Standard InChI
InChI=1S/C34H49N5O8/c1-5-21(4)29(39-31(43)25(13-9-10-16-35)36-30(42)24-19-23(40)14-15-28(24)41)33(45)37-26(18-22-11-7-6-8-12-22)32(44)38-27(34(46)47)17-20(2)3/h6-8,11-12,14-15,19-21,25-27,29,40-41H,5,9-10,13,16-18,35H2,1-4H3,(H,36,42)(H,37,45)(H,38,44)(H,39,43)(H,46,47)/t21?,25-,26-,27-,29-/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
655.783 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.288
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 · 367