Molecule card · MolClass #20301

1827

1827: 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: 20301
InChIKey: FURFJPNKLAFGDS-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(Oc2nc(Oc1cccc(c1)C(=N)N)c(F)c(c2(F))N(C(C)C)C(C)C)c(c3)C(=O)O
Standard InChI: InChI=1S/C26H28F2N4O5/c1-13(2)32(14(3)4)22-20(27)24(36-17-8-6-7-15(11-17)23(29)30)31-25(21(22)28)37-19-10-9-16(35-5)12-18(19)26(33)34/h6-14H,1-5H3,(H3,29,30)(H,33,34)
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.625; 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 · 1827