Molecule card · MolClass #14565
3574039
3574039: 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
- 14565
- InChIKey
- RJXKKNPJBIJYEQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)c2cnc(o2)c3ccco3
- Standard InChI
- InChI=1S/C13H9NO3/c15-10-5-3-9(4-6-10)12-8-14-13(17-12)11-2-1-7-16-11/h1-8,15H
- Stored Murcko scaffold
- n1cc(oc1-c2occc2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.052
- 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 · 3574039