Structure of molecule 20844

Molecule card · MolClass #20844

2396

2396: 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
20844
InChIKey
JCOQOSJGDFKFLW-UHFFFAOYSA-N
Canonical SMILES
NC(=N)Nc1ccc(cc1)CNC(=O)CCC(=O)NCc2ccc(cc2)CNC(=O)CCC(=O)NCc3ccc(cc3)NC(=N)N
Standard InChI
InChI=1S/C32H40N10O4/c33-31(34)41-25-9-5-23(6-10-25)19-39-29(45)15-13-27(43)37-17-21-1-2-22(4-3-21)18-38-28(44)14-16-30(46)40-20-24-7-11-26(12-8-24)42-32(35)36/h1-12H,13-20H2,(H,37,43)(H,38,44)(H,39,45)(H,40,46)(H4,33,34,41)(H4,35,36,42)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]CC[CH]NCc2ccc(cc2)CN[CH]CC[CH]NCc3ccccc3

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
10
CDK 2.12 · 2026-08-19
Rotatable bonds
22
CDK 2.12 · 2026-08-19
Topological polar surface area
240.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
628.726 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.28
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2396