Structure of molecule 23139

Molecule card · MolClass #23139

4811

4811: 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
23139
InChIKey
LWNGHTLPXXEYLC-UHFFFAOYSA-N
Canonical SMILES
NCCCCC(NC(=O)C3C=CCN4C(=O)N(CC(c1ccccc1)c2ccccc2)C(=O)N34)C(=O)C(=O)NCCc5ccc(cc5)C(N)=O
Standard InChI
InChI=1S/C37H41N7O6/c38-21-8-7-14-30(32(45)35(48)40-22-20-25-16-18-28(19-17-25)33(39)46)41-34(47)31-15-9-23-43-36(49)42(37(50)44(31)43)24-29(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-6,9-13,15-19,29-31H,7-8,14,20-24,38H2,(H2,39,46)(H,40,48)(H,41,47)
Stored Murcko scaffold
c1ccc(cc1)CCN[CH][CH]CN[CH]C2C=CCn3cn(cn32)CC(c4ccccc4)c5ccccc5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
188.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
679.766 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.725
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 · 4811