Molecule card · MolClass #13776
1034979
1034979: 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
- 13776
- InChIKey
- JMCYJDYOEWQZDE-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2cc3ccccn3(c2)
- Standard InChI
- InChI=1S/C14H11N/c1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h1-11H
- Stored Murcko scaffold
- c1ccc(cc1)-c2cc3ccccn3c2
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 4.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 193.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.788
- 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 · 1034979