Molecule card · MolClass #21698

3286

3286: 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: 21698
InChIKey: YSBKPPPTSBMIHQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc3nc(Oc2cccc(c2)C(=N)N)c(F)cc3(F)
Standard InChI: InChI=1S/C19H15F2N5O2/c20-14-9-15(21)19(28-13-6-2-4-11(8-13)17(24)25)26-18(14)27-12-5-1-3-10(7-12)16(22)23/h1-9H,(H3,22,23)(H3,24,25)
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.73; 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 · 3286