Molecule card · MolClass #23455
ZINC07473076
ZINC07473076: 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
- ZINC07473076Metabolite Likeness · compound_name
- MolClass ID
- 23455
- InChIKey
- KJIQSLBTYYKMTB-RHSMWYFYSA-N
- Canonical SMILES
- CC(c1ccccc1)N2CC(CC2(=O))C(=O)NCc3ccccc3(F)
- Standard InChI
- InChI=1S/C20H21FN2O2/c1-14(15-7-3-2-4-8-15)23-13-17(11-19(23)24)20(25)22-12-16-9-5-6-10-18(16)21/h2-10,14,17H,11-13H2,1H3,(H,22,25)/t14-,17-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]C2C[CH]N(Cc3ccccc3)C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.779
- 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 · ZINC07473076