Molecule card · MolClass #14569
3574061
3574061: 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
- 14569
- InChIKey
- GORNSKZYKQPZSE-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc4c(c1)OC2=CC(=N)C=CC2=C4(c3cc(F)c(F)c(F)c3)
- Standard InChI
- InChI=1S/C19H11F3N2O/c20-14-5-9(6-15(21)19(14)22)18-12-3-1-10(23)7-16(12)25-17-8-11(24)2-4-13(17)18/h1-8,23H,24H2
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccccc3)=c4ccccc14
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.002
- 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 · 3574061