Structure of molecule 21509

Molecule card · MolClass #21509

3091

3091: 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
21509
InChIKey
ADVBFHLRMYDWJH-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)n5nc(c4CCN(c2ccc(cc2)N3CCCCC3(=O))C(=O)c45)C(F)(F)F
Standard InChI
InChI=1S/C25H23F3N4O3/c1-35-19-11-9-18(10-12-19)32-22-20(23(29-32)25(26,27)28)13-15-31(24(22)34)17-7-5-16(6-8-17)30-14-3-2-4-21(30)33/h5-12H,2-4,13-15H2,1H3
Stored Murcko scaffold
n1cc2c([CH]N(c3ccc(cc3)N4[CH]CCCC4)CC2)n1-c5ccccc5

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
67.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.471 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.89
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 · 3091