Structure of molecule 21173

Molecule card · MolClass #21173

2745

2745: 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
21173
InChIKey
QPAYYRLWYQJPQO-QPSGOUHRSA-N
Canonical SMILES
Cc1cccc(c1)S(=O)(=O)Oc2cc(C)cc(c2)OCCC=NN=C(N)N
Standard InChI
InChI=1S/C18H22N4O4S/c1-13-5-3-6-17(11-13)27(23,24)26-16-10-14(2)9-15(12-16)25-8-4-7-21-22-18(19)20/h3,5-7,9-12H,4,8H2,1-2H3,(H4,19,20,22)/b21-7+
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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
137.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
390.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.141
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 · 2745