Molecule card · MolClass #23554
ZINC11586482
ZINC11586482: 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
- ZINC11586482Metabolite Likeness · compound_name
- MolClass ID
- 23554
- InChIKey
- OLCMENSSQADUMF-CYBMUJFWSA-O
- Canonical SMILES
- CC(C)C([N+])c2nnc(CCc1ccc(F)cc1)o2
- Standard InChI
- InChI=1S/C14H18FN3O/c1-9(2)13(16)14-18-17-12(19-14)8-5-10-3-6-11(15)7-4-10/h3-4,6-7,9,13H,5,8,16H2,1-2H3/p+1/t13-/m1/s1
- Stored Murcko scaffold
- n1nc(oc1)CCc2ccccc2
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.
- 864288#32867
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.881
- 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 · ZINC11586482