Molecule card · MolClass #23481
ZINC29383967
ZINC29383967: 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
- ZINC29383967Metabolite Likeness · compound_name
- MolClass ID
- 23481
- InChIKey
- TXILMUGZSWVQKU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1C=C(C=CC1(=O))C(F)(F)F)NC(C2CC2)C3CC3
- Standard InChI
- InChI=1S/C15H17F3N2O2/c16-15(17,18)11-5-6-13(22)20(7-11)8-12(21)19-14(9-1-2-9)10-3-4-10/h5-7,9-10,14H,1-4,8H2,(H,19,21)
- Stored Murcko scaffold
- C=1C=CN([CH]C1)C[CH]NC(C2CC2)C3CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.594
- 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 · ZINC29383967