Molecule card · MolClass #24542
5119-0127
5119-0127: 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
- 5119-0127Compound aggregation · compound_name
- MolClass ID
- 24542
- InChIKey
- BSPNIFNLIXMQIQ-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)C(C1=NC(N=C(O1)N2CCOCC2)(C(F)(F)F)C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C12H9F12N3O2/c13-8(14,15)5(9(16,17)18)6-25-10(11(19,20)21,12(22,23)24)26-7(29-6)27-1-3-28-4-2-27/h5H,1-4H2
- Stored Murcko scaffold
- N1=COC(=NC1)N2CCOCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.995
- 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 · 5119-0127