Molecule card · MolClass #17808
3024615
3024615: 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
- 17808
- InChIKey
- AJYRVGLRYFRTRH-SSZFMOIBSA-N
- Canonical SMILES
- COC(=O)c3ccc(CN2C(=O)C(=NO)c1ccccc12)o3
- Standard InChI
- InChI=1S/C15H12N2O5/c1-21-15(19)12-7-6-9(22-12)8-17-11-5-3-2-4-10(11)13(16-20)14(17)18/h2-7,20H,8H2,1H3/b16-13-
- Stored Murcko scaffold
- o1cccc1Cn2ccc3ccccc32
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
- 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
- 92.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.974
- 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 · 3024615