Molecule card · MolClass #15683
1912010
1912010: 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
- 15683
- InChIKey
- HFVFYVREGLQTDE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(F))c2nc3c(C#N)cnn3(cc2(C))
- Standard InChI
- InChI=1S/C15H11FN4O/c1-9-8-20-15(11(6-17)7-18-20)19-14(9)10-3-4-13(21-2)12(16)5-10/h3-5,7-8H,1-2H3
- Stored Murcko scaffold
- n1ccc2nc(ccn12)-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.
- 738352#10730
- 1698103#17078
- CCOC(=O)c1cnn2C(=CC(=Nc21)c1ccc(C)cc1)C(F)(F)F#151132
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
- 63.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.899
- 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 · 1912010