Molecule card · MolClass #23395

4431

4431: 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: 23395
InChIKey: DHBYGFRNDIPTSM-UHFFFAOYSA-N
Canonical SMILES: N#Cc4ccc(NCC(F)(F)c1ccccn1)[n+]([O-])c4(CC(=O)NCc2ncccc2n3cncn3)
Standard InChI: InChI=1S/C23H19F2N9O2/c24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33/h1-9,14-15,31H,10,12-13H2,(H,30,35)
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.

4045#22405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 148.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.028; 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 · 4431