Molecule card · MolClass #20866

2418

2418: 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: 20866
InChIKey: YCGYRXIXTWNRIN-UHFFFAOYSA-N
Canonical SMILES: COc3cc(cc(Oc2nc(Oc1cccc(c1)C(=O)N(C)C)c(F)c(C)c2(F))c3(OC))C(=N)N
Standard InChI: InChI=1S/C24H24F2N4O5/c1-12-18(25)22(34-15-8-6-7-13(9-15)24(31)30(2)3)29-23(19(12)26)35-17-11-14(21(27)28)10-16(32-4)20(17)33-5/h6-11H,1-5H3,(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

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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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.455; 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 · 2418