Structure of molecule 22905

Molecule card · MolClass #22905

4565

4565: 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
22905
InChIKey
QCSOAJSZWJKBMU-UHFFFAOYSA-N
Canonical SMILES
N#Cc3ccc(N)[n+]([O-])c3(CC(=O)NCc1cc(ccc1n2cnnn2)Cl)
Standard InChI
InChI=1S/C16H13ClN8O2/c17-12-2-3-13(24-9-21-22-23-24)11(5-12)8-20-16(26)6-14-10(7-18)1-4-15(19)25(14)27/h1-5,9H,6,8,19H2,(H,20,26)
Stored Murcko scaffold
n1ncn(n1)-c2ccccc2CN[CH]Cc3cccc[nH+]3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
149.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.78 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.79
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 4565