Molecule card · MolClass #21636

3222

3222: 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: 21636
InChIKey: DQJSVLMAPDQKOZ-UHFFFAOYSA-N
Canonical SMILES: Cc2c(F)c(nc(Oc1cc(O)cc(c1)C(=O)N(C)C)c2(F))Oc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C22H20F2N4O4/c1-11-17(23)20(31-15-6-4-5-12(8-15)19(25)26)27-21(18(11)24)32-16-9-13(7-14(29)10-16)22(30)28(2)3/h4-10,29H,1-3H3,(H3,25,26)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3ccccc3

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.

387#18900
413#18926
415#18928
436#18949
442#18955
443#18956
447#18960
448#18961
452#18965
456#18969
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
677#19187

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.487; 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 · 3222