Molecule card · MolClass #18777

83

83: 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: 18777
InChIKey: WWDLLPDVKDJMAJ-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2c(C)nc(N)nc2(C))
Standard InChI: InChI=1S/C22H26N6O4S/c1-14-9-10-19(27-33(31,32)13-17-7-5-4-6-8-17)21(30)28(14)12-20(29)24-11-18-15(2)25-22(23)26-16(18)3/h4-10,27H,11-13H2,1-3H3,(H,24,29)(H2,23,25,26)
Stored Murcko scaffold: n1cncc(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.

101#18652
2177#20639

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 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.834; 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 · 83