Structure of molecule 22405

Molecule card · MolClass #22405

4045

4045: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
22405
InChIKey
DGRQVNRNEOKSLE-UHFFFAOYSA-N
Canonical SMILES
O=C(Cc2c(ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))Cl)NCc3ncccc3n4cncn4
Standard InChI
InChI=1S/C22H19ClF2N8O2/c23-15-6-7-20(30-12-22(24,25)19-5-1-2-8-28-19)33(35)18(15)10-21(34)29-11-16-17(4-3-9-27-16)32-14-26-13-31-32/h1-9,13-14,30H,10-12H2,(H,29,34)
Stored Murcko scaffold
n1cnn(c1)-c2cccnc2CN[CH]Cc3cccc(NCCc4ncccc4)[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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
124.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.889 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.927
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 · 4045