Molecule card · MolClass #20387

1916

1916: 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: 20387
InChIKey: IWFXKISHNGHBPY-SFHVURJKSA-N
Canonical SMILES: NC(=N)NCCCC(NS(=O)(=O)c2cccc1ccccc12)C(=O)N3CCCCC3
Standard InChI: InChI=1S/C21H29N5O3S/c22-21(23)24-13-7-11-18(20(27)26-14-4-1-5-15-26)25-30(28,29)19-12-6-9-16-8-2-3-10-17(16)19/h2-3,6,8-10,12,18,25H,1,4-5,7,11,13-15H2,(H4,22,23,24)/t18-/m0/s1
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.

3584#21978
3621#22014
3632#22024
4193#22546
4416#22763
4417#22764

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.741; 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 · 1916