Molecule card · MolClass #18173
2060745
2060745: 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
- 18173
- InChIKey
- NYZASXWCZPJELC-JLNDKSMGSA-N
- Canonical SMILES
- CC(=CNc1ccccc1)C=Nc2ccccc2
- Standard InChI
- InChI=1S/C16H16N2/c1-14(12-17-15-8-4-2-5-9-15)13-18-16-10-6-3-7-11-16/h2-13,17H,1H3/b14-12+,18-13?
- Stored Murcko scaffold
- N(=CC=CNc1ccccc1)c2ccccc2
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
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 2060745