Molecule card · MolClass #17221
1913723
1913723: 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
- 17221
- InChIKey
- YTYBJPIUORONGK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))N=C3C(=O)Nc2ccccc23
- Standard InChI
- InChI=1S/C16H14N2O/c1-10-7-8-12(9-11(10)2)17-15-13-5-3-4-6-14(13)18-16(15)19/h3-9H,1-2H3,(H,17,18,19)
- Stored Murcko scaffold
- N(c1ccccc1)=C2[CH]Nc3ccccc23
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.858
- 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 · 1913723