Molecule card · MolClass #22024

3632

3632: 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: 22024
InChIKey: NISSHAOYURYJAF-UHFFFAOYSA-N
Canonical SMILES: CN=C(N)NCCCC(NS(=O)(=O)c2cccc1c2(cccc1N(C)C))C(=O)N3CCCCC3
Standard InChI: InChI=1S/C24H36N6O3S/c1-26-24(25)27-15-9-12-20(23(31)30-16-5-4-6-17-30)28-34(32,33)22-14-8-10-18-19(22)11-7-13-21(18)29(2)3/h7-8,10-11,13-14,20,28H,4-6,9,12,15-17H2,1-3H3,(H3,25,26,27)
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
4193#22546
4416#22763
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.918; 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 · 3632