Molecule card · MolClass #15656
3119303
3119303: 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
- 15656
- InChIKey
- XHCQKPJRECVRTC-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2oc(COc1ccccc1(F))nc2(C#N)
- Standard InChI
- InChI=1S/C14H12FN3O2/c1-2-7-17-14-11(8-16)18-13(20-14)9-19-12-6-4-3-5-10(12)15/h2-6,17H,1,7,9H2
- Stored Murcko scaffold
- n1ccoc1COc2ccccc2
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.
- 1947594#16353
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.404
- 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 · 3119303