Molecule card · MolClass #24554
8006-5041
8006-5041: 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
- 8006-5041Compound aggregation · compound_name
- MolClass ID
- 24554
- InChIKey
- WUULEMAWIQJNNO-UHFFFAOYSA-N
- Canonical SMILES
- [O-]c1n[n+](no1)c2cccc(c2)C(F)(F)F
- Standard InChI
- InChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-3-6(4-5)14-12-7(15)16-13-14/h1-4H
- Stored Murcko scaffold
- n1ocn[n+]1-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.132 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.892
- 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 · 8006-5041