Molecule card · MolClass #17080
1920163
1920163: 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
- 17080
- InChIKey
- AMOUXUIXXQFHJR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(cc(c1ccccc1)n3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C18H14N4/c1-13-19-18-20-16(14-8-4-2-5-9-14)12-17(22(18)21-13)15-10-6-3-7-11-15/h2-12H,1H3
- Stored Murcko scaffold
- n1cnn2c1nc(cc2-c3ccccc3)-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.195
- 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 · 1920163