Molecule card · MolClass #17519
1928265
1928265: 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
- 17519
- InChIKey
- QHYFKHHPHCRQKR-FOWTUZBSSA-N
- Canonical SMILES
- Cc1ccc(cc1)C4=CC(=Cc2ccc(o2)c3ccccc3(C(=O)O))C(=O)O4
- Standard InChI
- InChI=1S/C23H16O5/c1-14-6-8-15(9-7-14)21-13-16(23(26)28-21)12-17-10-11-20(27-17)18-4-2-3-5-19(18)22(24)25/h2-13H,1H3,(H,24,25)/b16-12+
- Stored Murcko scaffold
- O1[CH]C(=Cc2oc(cc2)-c3ccccc3)C=C1c4ccccc4
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
- 4
- 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
- 76.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.259
- 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 · 1928265