Molecule card · MolClass #14845
3117934
3117934: 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
- MolClass ID
- 14845
- InChIKey
- KOEVMZQXLZWARX-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c4nnc2n4(NC1Nc3ccccc3(NC1S2))
- Standard InChI
- InChI=1S/C11H5F3N6S/c12-11(13,14)9-17-18-10-20(9)19-7-8(21-10)16-6-4-2-1-3-5(6)15-7/h1-4H,(H,15,19)
- Stored Murcko scaffold
- n1nc2Sc3nc4ccccc4nc3Nn2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.598
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3117934