Molecule card · MolClass #18064
1521690
1521690: 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
- 18064
- InChIKey
- JNPLXKYSOXVHAC-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2cccc3c4nc5nonc5(nc4(c(c1)c23))
- Standard InChI
- InChI=1S/C14H6N4O/c1-3-7-4-2-6-9-10(7)8(5-1)11-12(9)16-14-13(15-11)17-19-18-14/h1-6H
- Stored Murcko scaffold
- n1onc2nc-3c(nc12)-c4cccc5cccc3c54
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.3
- 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 · 1521690