Structure of molecule 21838

Molecule card · MolClass #21838

3437

3437: 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
21838
InChIKey
WLQYOEWLVPBLRE-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1cccc(c1)OCc2ccc(cc2)c3c(F)cc(F)cc3(F))C4CCNCC4
Standard InChI
InChI=1S/C25H23F3N2O2/c26-19-12-22(27)24(23(28)13-19)17-6-4-16(5-7-17)15-32-21-3-1-2-20(14-21)30-25(31)18-8-10-29-11-9-18/h1-7,12-14,18,29H,8-11,15H2,(H,30,31)
Stored Murcko scaffold
O(c1cccc(c1)N[CH]C2CCNCC2)Cc3ccc(cc3)-c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
50.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
440.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.144
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 3437