Structure of molecule 21118

Molecule card · MolClass #21118

2689

2689: 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
21118
InChIKey
JPAWQEYVHZUHEB-LSFURLLWSA-N
Canonical SMILES
COc1cc(CCCC=NN=C(N)N)cc(c1)OS(=O)(=O)c2ccccc2Cl
Standard InChI
InChI=1S/C18H21ClN4O4S/c1-26-14-10-13(6-4-5-9-22-23-18(20)21)11-15(12-14)27-28(24,25)17-8-3-2-7-16(17)19/h2-3,7-12H,4-6H2,1H3,(H4,20,21,23)/b22-9+
Stored Murcko scaffold
O(Sc1ccccc1)c2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
137.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.903 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.514
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 · 2689