Molecule card · MolClass #15033
1333477
1333477: 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
- 15033
- InChIKey
- AKPJIQNCUBOTQL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)Nc2ccc3noc4c5ccccc5(C(=O)c2c34)
- Standard InChI
- InChI=1S/C21H14N2O2/c1-12-5-4-6-13(11-12)22-16-9-10-17-19-18(16)20(24)14-7-2-3-8-15(14)21(19)25-23-17/h2-11,22H,1H3
- Stored Murcko scaffold
- n1oc2c3ccccc3cc4c(ccc1c24)Nc5ccccc5
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
- 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
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.342
- 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 · 1333477