Molecule card · MolClass #19174

664

664: 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: 19174
InChIKey: KEYGRXSTZMMMNP-UHFFFAOYSA-N
Canonical SMILES: Cc2c(F)c(nc(Oc1cc(cc(c1)C(=O)N(C)C)C(=O)N(C)C)c2(F))Oc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C25H25F2N5O4/c1-13-19(26)22(35-17-8-6-7-14(10-17)21(28)29)30-23(20(13)27)36-18-11-15(24(33)31(2)3)9-16(12-18)25(34)32(4)5/h6-12H,1-5H3,(H3,28,29)
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
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: 7; 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: 121.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.44; 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 · 664