Molecule card · MolClass #15418
1419613
1419613: 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
- 15418
- InChIKey
- PEOUXNNUXJHVFE-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)Nc1ccc(c(c1)c2nc3ncccc3(o2))Cl
- Standard InChI
- InChI=1S/C15H12ClN3O2/c1-2-13(20)18-9-5-6-11(16)10(8-9)15-19-14-12(21-15)4-3-7-17-14/h3-8H,2H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cccc2oc(nc12)-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.
- AZM610#92600
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.728 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.752
- 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 · 1419613