Molecule card · MolClass #17299
1139511
1139511: 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
- 17299
- InChIKey
- IKOOIAQNZCTPEI-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)C13(CC2CCC3(C)(C2(C)(CO1)))
- Standard InChI
- InChI=1S/C14H21NO2/c1-4-7-15-11(16)14-8-10-5-6-13(14,3)12(10,2)9-17-14/h4,10H,1,5-9H2,2-3H3,(H,15,16)
- Stored Murcko scaffold
- O1CC2C3CCC2C1C3
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.
- 17516783#31782
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.738
- 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 · 1139511