Structure of molecule 19662

Molecule card · MolClass #19662

94

94: 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
19662
InChIKey
WZGVFLGFGIJCPY-UHFFFAOYSA-N
Canonical SMILES
CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCC2CNC(N)=NC2)
Standard InChI
InChI=1S/C20H26N6O4S/c1-14-7-8-17(25-31(29,30)13-15-5-3-2-4-6-15)19(28)26(14)12-18(27)22-9-16-10-23-20(21)24-11-16/h2-8,16,25H,9-13H2,1H3,(H,22,27)(H3,21,23,24)
Stored Murcko scaffold
N1=CNCC(C1)CN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
154.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.525 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.307
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 · 94