Molecule card · MolClass #21210

2782

2782: 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: 21210
InChIKey: MDGUUQCANUIXCB-DEOSSOPVSA-N
Canonical SMILES: NNC(=N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C26H31N5O3S/c27-25(29-28)21-11-9-19(10-12-21)17-24(26(32)31-15-5-1-2-6-16-31)30-35(33,34)23-14-13-20-7-3-4-8-22(20)18-23/h3-4,7-14,18,24,30H,1-2,5-6,15-17,28H2,(H2,27,29)/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
3801#22174
3908#22275
4938#23259

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.825; 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 · 2782