Molecule card · MolClass #21399

2980

2980: 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: 21399
InChIKey: YRSRRAAXPPLRKW-UHFFFAOYSA-N
Canonical SMILES: FC(F)(CNc3cccc4oc(Cc1ccccc1n2cncn2)nc34)C5CCCCN5
Standard InChI: InChI=1S/C23H24F2N6O/c24-23(25,20-10-3-4-11-27-20)13-28-17-7-5-9-19-22(17)30-21(32-19)12-16-6-1-2-8-18(16)31-15-26-14-29-31/h1-2,5-9,14-15,20,27-28H,3-4,10-13H2
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(o3)cccc4NCCC5NCCCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.298; 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 · 2980