Molecule card · MolClass #23482
ZINC20566330
ZINC20566330: 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
- ZINC20566330Metabolite Likeness · compound_name
- MolClass ID
- 23482
- InChIKey
- AJVDJQGPFDUDAF-KRWDZBQOSA-O
- Canonical SMILES
- CCCCC([N+]CCN1CCCC1)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C17H27FN2/c1-2-3-6-17(15-7-9-16(18)10-8-15)19-11-14-20-12-4-5-13-20/h7-10,17,19H,2-6,11-14H2,1H3/p+1/t17-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[NH2+]CCN2CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 19.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.188
- 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 · ZINC20566330