Molecule card · MolClass #23145

4817

4817: 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: 23145
InChIKey: JDTMICVYIGEKMI-UHFFFAOYSA-N
Canonical SMILES: Cc2c(F)c(nc(Oc1cc(cc(O)c1(O))C(=N)N)c2(F))Oc3cccc(c3)C(=O)N(C)C
Standard InChI: InChI=1S/C22H20F2N4O5/c1-10-16(23)20(32-13-6-4-5-11(7-13)22(31)28(2)3)27-21(17(10)24)33-15-9-12(19(25)26)8-14(29)18(15)30/h4-9,29-30H,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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.242; 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 · 4817