Molecule card · MolClass #14883
1365217
1365217: 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
- 14883
- InChIKey
- YGMATZMQQHWPSX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cn(cn1)C2CCCC(C)N2
- Standard InChI
- InChI=1S/C11H11N3O2/c1-8-4-3-5-10(13-8)14-6-9(12-7-14)11(15)16-2/h3-7H,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ncccc2
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.
- 17402596#36623
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.889
- 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 · 1365217