Molecule card · MolClass #18012
2068832
2068832: 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
- 18012
- InChIKey
- IVOHVBKVOPPQDX-UHFFFAOYSA-N
- Canonical SMILES
- COCc3nc1ccccc1n3(Cc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C16H15FN2O/c1-20-11-16-18-14-4-2-3-5-15(14)19(16)10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3
- Stored Murcko scaffold
- n1cn(c2ccccc12)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.789
- 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 · 2068832