Molecule card · MolClass #22693

4343

4343: 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: 22693
InChIKey: KEXNRHUZOQEOLZ-HBMCJLEFSA-N
Canonical SMILES: CCS(=O)(=O)NC(CC1CCCCC1)C(=O)N3CCCC3(C(=O)NC(CCCCN)C(=O)c2nccs2)
Standard InChI: InChI=1S/C25H41N5O5S2/c1-2-37(34,35)29-20(17-18-9-4-3-5-10-18)25(33)30-15-8-12-21(30)23(32)28-19(11-6-7-13-26)22(31)24-27-14-16-36-24/h14,16,18-21,29H,2-13,15,17,26H2,1H3,(H,28,32)/t19-,20+,21-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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.

1267#19756
2703#21132

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.166; 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 · 4343