Structure of molecule 20039

Molecule card · MolClass #20039

1563

1563: 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
20039
InChIKey
GJUHXFHAASXNFI-OTJOWVLVSA-N
Canonical SMILES
O=C(NCC1CCc2ncncc2(C1))C5CCCN5(C(=O)C(CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)
Standard InChI
InChI=1S/C30H41N5O4S/c36-29(32-18-24-13-14-26-25(16-24)19-31-21-33-26)28-12-7-15-35(28)30(37)27(17-22-8-3-1-4-9-22)34-40(38,39)20-23-10-5-2-6-11-23/h2,5-6,10-11,19,21-22,24,27-28,34H,1,3-4,7-9,12-18,20H2,(H,32,36)/t24?,27-,28+/m1/s1
Stored Murcko scaffold
n1cnc2c(c1)CC(CN[CH]C3N([CH]C(NSCc4ccccc4)CC5CCCCC5)CCC3)CC2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
129.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
567.745 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.386
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 · 1563