Molecule card · MolClass #20859

2411

2411: 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: 20859
InChIKey: ZPNZRLKRYUKJLI-UHFFFAOYSA-N
Canonical SMILES: Cc3c(F)c(nc(Oc1cccc(c1)n2ccnc2)c3(F))Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C22H17F2N5O2/c1-13-18(23)21(30-16-6-2-4-14(10-16)20(25)26)28-22(19(13)24)31-17-7-3-5-15(11-17)29-9-8-27-12-29/h2-12H,1H3,(H3,25,26)
Stored Murcko scaffold: n1ccn(c1)-c2cccc(Oc3nc(Oc4ccccc4)ccc3)c2

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.

666#19176
3983#22348
4962#23282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.156; 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 · 2411