Molecule card · MolClass #19128

618

618: 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: 19128
InChIKey: SJXRMUMLUCMWJJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1cccc(c1)Oc3nc(Oc2cc(ccc2(O))C(=N)N)c(F)c(c3(F))N(C)CC(=O)O
Standard InChI: InChI=1S/C24H23F2N5O6/c1-30(2)24(35)13-5-4-6-14(9-13)36-22-18(25)20(31(3)11-17(33)34)19(26)23(29-22)37-16-10-12(21(27)28)7-8-15(16)32/h4-10,32H,11H2,1-3H3,(H3,27,28)(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
660#19170
663#19173
664#19174
671#19181
677#19187
678#19188

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.418; 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 · 618