Molecule card · MolClass #23259

4938

4938: 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: 23259
InChIKey: DMUSEZGQWINXSL-DEOSSOPVSA-N
Canonical SMILES: NC(N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C26H32N4O3S/c27-25(28)21-11-9-19(10-12-21)17-24(26(31)30-15-5-1-2-6-16-30)29-34(32,33)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24-25,29H,1-2,5-6,15-17,27-28H2/t24-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

41#18747
1545#20027
1570#20045
2773#21201
2782#21210
3801#22174
3908#22275

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.23; 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 · 4938