Structure of molecule 22025

Molecule card · MolClass #22025

3633

3633: 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
22025
InChIKey
KNLPYDUYVMRQCH-CYFREDJKSA-N
Canonical SMILES
CCOC(=O)CN(C1CC1)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI
InChI=1S/C28H38N6O6S/c1-2-40-26(36)18-34(22-10-11-22)27(37)24(15-25(35)31-16-19-6-5-13-33(17-19)28(29)30)32-41(38,39)23-12-9-20-7-3-4-8-21(20)14-23/h3-4,7-9,12,14,19,22,24,32H,2,5-6,10-11,13,15-18H2,1H3,(H3,29,30)(H,31,35)/t19-,24-/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2ccccc2c1)C[CH]NCC3CNCCC3)C4CC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
183.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
586.705 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.581
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 · 3633