Molecule card · MolClass #20639

2177

2177: 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: 20639
InChIKey: ZZCGYYMWYHEEBE-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2cnc(N)nc2(C))
Standard InChI: InChI=1S/C21H24N6O4S/c1-14-8-9-18(26-32(30,31)13-16-6-4-3-5-7-16)20(29)27(14)12-19(28)23-10-17-11-24-21(22)25-15(17)2/h3-9,11,26H,10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25)
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
83#18777

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: 456.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.519; 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 · 2177