Molecule card · MolClass #23429
ZINC06546802
ZINC06546802: 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
- ZINC06546802Metabolite Likeness · compound_name
- MolClass ID
- 23429
- InChIKey
- LEEWFAOMPLBDLD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(F))N3COc4c(C)c5OC(=O)C=2CCCC=2c5(cc4(C3))
- Standard InChI
- InChI=1S/C22H20FNO3/c1-12-6-7-15(9-19(12)23)24-10-14-8-18-16-4-3-5-17(16)22(25)27-21(18)13(2)20(14)26-11-24/h6-9H,3-5,10-11H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2=C(c3cc4c(OCN(c5ccccc5)C4)cc13)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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 · ZINC06546802