Structure of molecule 20926

Molecule card · MolClass #20926

2485

2485: 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
20926
InChIKey
BEROVXWZGFDKPA-UHFFFAOYSA-N
Canonical SMILES
CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCC2CCc3nc(N)ncc3(C2))
Standard InChI
InChI=1S/C24H28N6O4S/c1-16-7-9-21(29-35(33,34)15-17-5-3-2-4-6-17)23(32)30(16)14-22(31)26-12-18-8-10-20-19(11-18)13-27-24(25)28-20/h2-7,9,13,18,29H,8,10-12,14-15H2,1H3,(H,26,31)(H2,25,27,28)
Stored Murcko scaffold
n1cnc2c(c1)CC(CN[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
155.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
496.584 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.887
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 · 2485