Molecule card · MolClass #16443
2063518
2063518: 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
- 16443
- InChIKey
- DYBIFLHLDWENLS-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CC1CC1)C2CCCC(N2)C(=O)O
- Standard InChI
- InChI=1S/C13H18N2O2/c1-2-8-15(9-10-6-7-10)12-5-3-4-11(14-12)13(16)17/h3-5,10H,2,6-9H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1NCC2CC2
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.
- 16952894#47479
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.93
- 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 · 2063518