Molecule card · MolClass #18299
1984897
1984897: 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
- 18299
- InChIKey
- QPBBYIRHBLMQLQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC(Cn1ccnc1)c2ccccc2
- Standard InChI
- InChI=1S/C13H14N2O2/c1-11(16)17-13(9-15-8-7-14-10-15)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CCc2ccccc2
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.
- Enilconazole#1961
- 26727227#28845
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.611
- 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 · 1984897