Structure of molecule 21875

Molecule card · MolClass #21875

3476

3476: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
21875
InChIKey
DKBXALXLCHJXLR-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1cccc(c1)OCc2ccc(cc2)c3ccc(F)cc3(F))C4CCNCC4
Standard InChI
InChI=1S/C25H24F2N2O2/c26-20-8-9-23(24(27)14-20)18-6-4-17(5-7-18)16-31-22-3-1-2-21(15-22)29-25(30)19-10-12-28-13-11-19/h1-9,14-15,19,28H,10-13,16H2,(H,29,30)
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
422.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.983
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 · 3476