Molecule card · MolClass #22763

4416

4416: 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: 22763
InChIKey: WMTAGTJIKZZYPR-UHFFFAOYSA-N
Canonical SMILES: CN(C)c3cccc1c3(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCCC2)
Standard InChI: InChI=1S/C23H34N6O3S/c1-28(2)20-12-6-10-18-17(20)9-7-13-21(18)33(31,32)27-19(11-8-14-26-23(24)25)22(30)29-15-4-3-5-16-29/h6-7,9-10,12-13,19,27H,3-5,8,11,14-16H2,1-2H3,(H4,24,25,26)
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc3ccccc23

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.

1916#20387
3584#21978
3621#22014
3632#22024
4193#22546
4417#22764

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.289; 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 · 4416