Molecule card · MolClass #20484

2013

2013: 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: 20484
InChIKey: UOKDWGUITBJLLA-UHFFFAOYSA-N
Canonical SMILES: N#Cc3ccc(NCC(F)(F)c1ccccn1)c(F)c3(CC(=O)NCc2ccc(N)nc2)
Standard InChI: InChI=1S/C22H19F3N6O/c23-21-16(9-20(32)30-12-14-4-7-19(27)29-11-14)15(10-26)5-6-17(21)31-13-22(24,25)18-3-1-2-8-28-18/h1-8,11,31H,9,12-13H2,(H2,27,29)(H,30,32)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)NCCc3ncccc3

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.

1997#20468
4288#22640

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.168; 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 · 2013