Molecule card · MolClass #20283

1809

1809: 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: 20283
InChIKey: GXLLHYBKYWMGOX-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)c3ccc(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/C29H33F2N5O5/c1-6-12-34-26(37)18-10-11-21(20(14-18)29(38)39)41-28-23(31)24(36(15(2)3)16(4)5)22(30)27(35-28)40-19-9-7-8-17(13-19)25(32)33/h7-11,13-16H,6,12H2,1-5H3,(H3,32,33)(H,34,37)(H,38,39)
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 569.601 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.896; 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 · 1809