Molecule card · MolClass #23441
ZINC29189577
ZINC29189577: 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
- ZINC29189577Metabolite Likeness · compound_name
- MolClass ID
- 23441
- InChIKey
- NCCGJLFZBAUTNZ-QFIPXVFZSA-O
- Canonical SMILES
- CC(=O)Nc2ccc3C(C[N+]C(C(C)C)c1ccc(F)cc1)=CC(=O)Oc3(c2)
- Standard InChI
- InChI=1S/C22H23FN2O3/c1-13(2)22(15-4-6-17(23)7-5-15)24-12-16-10-21(27)28-20-11-18(25-14(3)26)8-9-19(16)20/h4-11,13,22,24H,12H2,1-3H3,(H,25,26)/p+1/t22-/m0/s1
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)C[NH2+]Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.659
- 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 · ZINC29189577