Structure of molecule 18557

Molecule card · MolClass #18557

16

16: 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
18557
InChIKey
NWIZWPMWIKFVDY-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)C=3CC(Cn2cnnn2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI
InChI=1S/C24H22N10O4S/c25-22(26)16-5-3-4-15(10-16)19-11-24(38-31-19,13-34-14-29-32-33-34)23(35)30-21-9-8-17(12-28-21)18-6-1-2-7-20(18)39(27,36)37/h1-10,12,14H,11,13H2,(H3,25,26)(H2,27,36,37)(H,28,30,35)
Stored Murcko scaffold
n1ncn(n1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ncc(cc4)-c5ccccc5

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
225.59 Ų
CDK 2.12 · 2026-08-19
Molecular weight
546.563 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.37
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 · 16