Molecule card · MolClass #20871

2423

2423: 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: 20871
InChIKey: CEEZQPBILSGNKK-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)C(=O)N(C)C)Oc3nc(Oc2cccc(c2)C(=N)N)c(F)c(C)c3(F)
Standard InChI: InChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-13(8-15)20(26)27)28-22(19(12)25)33-17-10-14(23(30)29(2)3)9-16(11-17)31-4/h5-11H,1-4H3,(H3,26,27)
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.808; 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 · 2423