Molecule card · MolClass #23748
ZINC12193224
ZINC12193224: 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
- ZINC12193224Metabolite Likeness · compound_name
- MolClass ID
- 23748
- InChIKey
- KDQTURJUTFDYJN-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(C(=O)OCCN2(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F))
- Standard InChI
- InChI=1S/C15H13F6NO3/c1-13(2)12(24)25-4-3-22(13)11(23)8-5-9(14(16,17)18)7-10(6-8)15(19,20)21/h5-7H,3-4H2,1-2H3
- Stored Murcko scaffold
- O1[CH]CN([CH]c2ccccc2)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.548
- 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 · ZINC12193224