Molecule card · MolClass #15688
2070273
2070273: 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
- 15688
- InChIKey
- TZZNZYQFRGOGDT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c3OC(=O)CC(c23)C(F)(F)F
- Standard InChI
- InChI=1S/C14H9F3N2O2/c1-8-12-10(14(15,16)17)7-11(20)21-13(12)19(18-8)9-5-3-2-4-6-9/h2-7H,1H3
- Stored Murcko scaffold
- n1cc2C=C[CH]Oc2n1-c3ccccc3
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.
- 24792727#32182
- 4254977#41474
- 14720877#43868
- BTB 06791#80333
- CCCC1=CC(=O)Oc2n(nc(C)c12)c1ccccc1#154268
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.034
- 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 · 2070273