Molecule card · MolClass #22071

3681

3681: 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: 22071
InChIKey: FGWKQXKLQLQZBN-UHFFFAOYSA-N
Canonical SMILES: CC=3CCN(NS(=O)(=O)c1ccccc1)C(=O)C=3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C22H25N5O4S/c1-15-11-12-27(26-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-20(28)25-14-16-7-9-17(10-8-16)21(23)24/h2-10,26H,11-14H2,1H3,(H3,23,24)(H,25,28)
Stored Murcko scaffold: S(NN1[CH]C(=CCC1)C[CH]NCc2ccccc2)c3ccccc3

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.

3676#22067
3689#22076
3691#22078
3693#22080
4757#23087
5071#23387

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.235; 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 · 3681