Molecule card · MolClass #18652

101

101: 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: 18652
InChIKey: DTWNIZBASLVOFO-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2cnc(N)nc2)
Standard InChI: InChI=1S/C20H22N6O4S/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/h2-8,10-11,25H,9,12-13H2,1H3,(H,22,27)(H2,21,23,24)
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.

83#18777
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: 442.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.204; 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 · 101