Molecule card · MolClass #18969

456

456: 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: 18969
InChIKey: KZMJCQZBMNVBKC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc2ccc(c(n2)Oc3cccc(c3)C(=N)N)C(F)(F)F
Standard InChI: InChI=1S/C20H16F3N5O2/c21-20(22,23)15-7-8-16(29-13-5-1-3-11(9-13)17(24)25)28-19(15)30-14-6-2-4-12(10-14)18(26)27/h1-10H,(H3,24,25)(H3,26,27)
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
472#18985
479#18992
491#19003
500#19012
618#19128
660#19170
663#19173
664#19174
671#19181
677#19187
678#19188

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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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.333; 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 · 456