Molecule card · MolClass #22640

4288

4288: 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: 22640
InChIKey: ALYXMRRZVWCFAK-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(N)ccc3(CNC(=O)Cc1c(F)c(ccc1(C#N))NCC(F)(F)c2ccccn2)
Standard InChI: InChI=1S/C23H21F3N6O/c1-14-16(6-8-20(28)32-14)12-30-21(33)10-17-15(11-27)5-7-18(22(17)24)31-13-23(25,26)19-4-2-3-9-29-19/h2-9,31H,10,12-13H2,1H3,(H2,28,32)(H,30,33)
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
2013#20484

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: 454.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.483; 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 · 4288