Molecule card · MolClass #21978

3584

3584: 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: 21978
InChIKey: BWXYFPYACHVHRX-UHFFFAOYSA-N
Canonical SMILES: CC(N)CCCCC(NS(=O)(=O)c2cccc1c2(cccc1N(C)C))C(=O)N3CCCCC3
Standard InChI: InChI=1S/C25H38N4O3S/c1-19(26)11-5-6-14-22(25(30)29-17-7-4-8-18-29)27-33(31,32)24-16-10-12-20-21(24)13-9-15-23(20)28(2)3/h9-10,12-13,15-16,19,22,27H,4-8,11,14,17-18,26H2,1-3H3
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
3621#22014
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.661 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.743; 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 · 3584