Molecule card · MolClass #17326
2067946
2067946: 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
- 17326
- InChIKey
- UDGYZCABPBSVFH-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(O)c2cn(Cc1ccccc1)nn2
- Standard InChI
- InChI=1S/C13H17N3O/c1-3-13(2,17)12-10-16(15-14-12)9-11-7-5-4-6-8-11/h4-8,10,17H,3,9H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)Cc2ccccc2
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
- 1
- 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
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.168
- 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 · 2067946