Structure of molecule 22421

Molecule card · MolClass #22421

4061

4061: 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
22421
InChIKey
XYRUNBCIDWUSPO-SMCANUKXSA-N
Canonical SMILES
CCCNCC(Cc1ccccc1)Nc2ccncc2S(=O)(=O)NC(Cc3ccc(N)cc3)C(=O)N4CCC(CCF)CC4
Standard InChI
InChI=1S/C33H45FN6O3S/c1-2-17-36-23-29(21-26-6-4-3-5-7-26)38-30-13-18-37-24-32(30)44(42,43)39-31(22-27-8-10-28(35)11-9-27)33(41)40-19-14-25(12-16-34)15-20-40/h3-11,13,18,24-25,29,31,36,39H,2,12,14-17,19-23,35H2,1H3,(H,37,38)/t29-,31-/m0/s1
Stored Murcko scaffold
n1ccc(NCCc2ccccc2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
137.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
624.815 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.615
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 · 4061