Molecule card · MolClass #19245

735

735: 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: 19245
InChIKey: OUEPAPJLNZFRJB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3ccc(cc3(Oc2nc(Oc1cccc(c1)C(=N)N)c(F)c(C)c2(F)))N(C)C
Standard InChI: InChI=1S/C24H24F2N4O4/c1-5-32-24(31)17-10-9-15(30(3)4)12-18(17)34-23-20(26)13(2)19(25)22(29-23)33-16-8-6-7-14(11-16)21(27)28/h6-12H,5H2,1-4H3,(H3,27,28)
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

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.914; 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 · 735