Molecule card · MolClass #18248
1939178
1939178: 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
- 18248
- InChIKey
- PYMORHQBGLNIKU-OEAKJJBVSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn4c(N=Cc2ccccc2(O))nc3ccccc34
- Standard InChI
- InChI=1S/C22H19N3O/c1-16-10-12-17(13-11-16)15-25-20-8-4-3-7-19(20)24-22(25)23-14-18-6-2-5-9-21(18)26/h2-14,26H,15H2,1H3/b23-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2nc3ccccc3n2Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.571
- 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 · 1939178