Molecule card · MolClass #17358
3029503
3029503: 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
- 17358
- InChIKey
- SCYOIQHZNDYTFY-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC1(CCCC1)N=C3(c2ccccc2)
- Standard InChI
- InChI=1S/C13H14N2O/c16-12-11(10-6-2-1-3-7-10)14-13(15-12)8-4-5-9-13/h1-3,6-7H,4-5,8-9H2,(H,15,16)
- Stored Murcko scaffold
- N1=C([CH]NC12CCCC2)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.
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
- 214.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.188
- 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 · 3029503