Molecule card · MolClass #23178

4853

4853: 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: 23178
InChIKey: OBLHYCNJQKGWLJ-CVEARBPZSA-N
Canonical SMILES: CCS(=O)(=O)NC(CC1CCCCC1)C(=O)N2CCCC2(C(=O)NCCC(=O)N=C(N)N)
Standard InChI: InChI=1S/C20H36N6O5S/c1-2-32(30,31)25-15(13-14-7-4-3-5-8-14)19(29)26-12-6-9-16(26)18(28)23-11-10-17(27)24-20(21)22/h14-16,25H,2-13H2,1H3,(H,23,28)(H4,21,22,24,27)/t15-,16+/m1/s1
Stored Murcko scaffold: [CH](N1CCCC1)CCC2CCCCC2

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.

1083#19572
1244#19733
1302#19791
2267#20719
4244#22596
4527#22869

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.085; 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 · 4853