Molecule card · MolClass #22829

4485

4485: 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: 22829
InChIKey: YKQXJKDDIRGZTH-UHFFFAOYSA-N
Canonical SMILES: Cc3c(F)c(nc(Oc1cccc(c1)C(=O)N2CCOCC2)c3(F))Oc4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C24H22F2N4O4/c1-14-19(25)22(33-17-6-2-4-15(12-17)21(27)28)29-23(20(14)26)34-18-7-3-5-16(13-18)24(31)30-8-10-32-11-9-30/h2-7,12-13H,8-11H2,1H3,(H3,27,28)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)[CH]N4CCOCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.493; 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 · 4485