Molecule card · MolClass #14849
1985221
1985221: 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
- 14849
- InChIKey
- CPNQUABCJWUAOX-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)Cc1nnn(n1)C2CCCCC2
- Standard InChI
- InChI=1S/C9H14N4O2/c14-9(15)6-8-10-12-13(11-8)7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15)
- Stored Murcko scaffold
- n1nn(nc1)C2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.62
- 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 · 1985221