Molecule card · MolClass #16729
1931273
1931273: 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
- 16729
- InChIKey
- ALEYOAGBQWICBH-KHPPLWFESA-N
- Canonical SMILES
- O=C2Nc1ccccc1C2=C3CCCN3
- Standard InChI
- InChI=1S/C12H12N2O/c15-12-11(10-6-3-7-13-10)8-4-1-2-5-9(8)14-12/h1-2,4-5,13H,3,6-7H2,(H,14,15)/b11-10-
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2=C3NCCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 200.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.333
- 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 · 1931273