Molecule card · MolClass #14321
3187131
3187131: 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
- 14321
- InChIKey
- HLXPGYGUGRABTF-UHFFFAOYSA-N
- Canonical SMILES
- C[n+]1ccc(cc1)c2ccc(CO)cc2
- Standard InChI
- InChI=1S/C13H14NO/c1-14-8-6-13(7-9-14)12-4-2-11(10-15)3-5-12/h2-9,15H,10H2,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cc[nH+]cc2
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.
- 48134-75-4#8024
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.54
- 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 · 3187131