Molecule card · MolClass #20254
1780
1780: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 20254
- InChIKey
- ZDKOJCSVGWNASN-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(CNc2cccc3oc(Cc1cccc(c1)Cl)nc23)c4ccccn4
- Standard InChI
- InChI=1S/C21H16ClF2N3O/c22-15-6-3-5-14(11-15)12-19-27-20-16(7-4-8-17(20)28-19)26-13-21(23,24)18-9-1-2-10-25-18/h1-11,26H,12-13H2
- Stored Murcko scaffold
- n1ccccc1CCNc2cccc3oc(nc32)Cc4ccccc4
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.
- 1768#20242
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.27
- 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 · 1780