Molecule card · MolClass #22014

3621

3621: 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: 22014
InChIKey: SOYZYYKXBLBUDR-UHFFFAOYSA-N
Canonical SMILES: CNC(C)CCCCC(NS(=O)(=O)c2cccc1c2(cccc1N(C)C))C(=O)N3CCCCC3
Standard InChI: InChI=1S/C26H40N4O3S/c1-20(27-2)12-6-7-15-23(26(31)30-18-8-5-9-19-30)28-34(32,33)25-17-11-13-21-22(25)14-10-16-24(21)29(3)4/h10-11,13-14,16-17,20,23,27-28H,5-9,12,15,18-19H2,1-4H3
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
3632#22024
4193#22546
4416#22763
4417#22764

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.688 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.133; 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 · 3621