Molecule card · MolClass #14564
3574031
3574031: 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
- 14564
- InChIKey
- MIXLQBFFUNGZAX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cnc(o2)c3ccccn3
- Standard InChI
- InChI=1S/C15H12N2O2/c1-18-12-7-5-11(6-8-12)14-10-17-15(19-14)13-4-2-3-9-16-13/h2-10H,1H3
- Stored Murcko scaffold
- n1ccccc1-c2ncc(o2)-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.
- 3574116#14579
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.51
- 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 · 3574031