Structure of molecule 18787

Molecule card · MolClass #18787

162

162: 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
18787
InChIKey
UVESJXRHRDBPBC-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2[N+](=O)[O-])OCCNc3ccncc3
Standard InChI
InChI=1S/C20H19N3O6S/c1-15-12-17(28-11-10-22-16-6-8-21-9-7-16)14-18(13-15)29-30(26,27)20-5-3-2-4-19(20)23(24)25/h2-9,12-14H,10-11H2,1H3,(H,21,22)
Stored Murcko scaffold
n1ccc(cc1)NCCOc2cccc(OSc3ccccc3)c2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
129.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.448 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.6
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 · 162