Molecule card · MolClass #23597
ZINC25664416
ZINC25664416: 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
- Imported compound names
- ZINC25664416Metabolite Likeness · compound_name
- MolClass ID
- 23597
- InChIKey
- BKZZIKXCXBFQDI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cn1)N2CCCC2)c3ccc(cc3)Oc4ccc(cn4)C(F)(F)F
- Standard InChI
- InChI=1S/C22H19F3N4O2/c23-22(24,25)16-5-10-20(27-13-16)31-18-7-3-15(4-8-18)21(30)28-19-9-6-17(14-26-19)29-11-1-2-12-29/h3-10,13-14H,1-2,11-12H2,(H,26,28,30)
- Stored Murcko scaffold
- n1ccccc1Oc2ccc(cc2)[CH]Nc3ncc(cc3)N4CCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.186
- 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.
Metabolite Likeness
Dataset #15 · ZINC25664416