Molecule card · MolClass #18160
1256664
1256664: 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
- 18160
- InChIKey
- AJFBYQYWGNVXSV-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)CC2COC(O2)C3CCCNC3
- Standard InChI
- InChI=1S/C14H20N2O2/c1-2-7-16(8-3-1)10-13-11-17-14(18-13)12-5-4-6-15-9-12/h4-6,9,13-14H,1-3,7-8,10-11H2
- Stored Murcko scaffold
- n1cccc(c1)C2OCC(O2)CN3CCCCC3
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
- 3
- 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
- 34.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.668
- 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 · 1256664