Molecule card · MolClass #24521
3555-0231
3555-0231: 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
- 3555-0231Compound aggregation · compound_name
- MolClass ID
- 24521
- InChIKey
- UXCZHLYXJLQZJH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3CC(C)(C)n1c(nnc1C(F)(F)F)c3(cc2(C))
- Standard InChI
- InChI=1S/C15H16F3N3/c1-8-5-10-7-14(3,4)21-12(11(10)6-9(8)2)19-20-13(21)15(16,17)18/h5-6H,7H2,1-4H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1
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.
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
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.429
- 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.
Compound aggregation
Dataset #16 · 3555-0231