Molecule card · MolClass #22386

4025

4025: 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: 22386
InChIKey: PKRMHJDVNIOSAZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)OCCC1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c3cc(cc2CC(C)(C)CNc23)Cl
Standard InChI: InChI=1S/C29H47ClN6O5S/c1-28(2,3)26(38)41-14-10-19-8-12-36(13-9-19)25(37)22(7-6-11-33-27(31)32)35-42(39,40)23-16-21(30)15-20-17-29(4,5)18-34-24(20)23/h15-16,19,22,34-35H,6-14,17-18H2,1-5H3,(H4,31,32,33)
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc3c2NCCC3

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.

263#18778
304#18818
548#19058
1013#19502
1300#19789
1304#19793
1307#19796
1316#19805
1319#19808
1320#19809
1324#19813
1328#19817
1334#19823
1345#19834
1347#19836
1353#19842
1361#19850
1685#20159
2042#20513
2142#20607

View all molecules with this scaffold →

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 627.241 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.846; 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 · 4025