Molecule card · MolClass #14779
1387130
1387130: 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
- 14779
- InChIKey
- BOEMDXLLKAXJFN-UHFFFAOYSA-N
- Canonical SMILES
- OCC13(COCN1C2(CCCCC2)OC3)
- Standard InChI
- InChI=1S/C11H19NO3/c13-6-10-7-14-9-12(10)11(15-8-10)4-2-1-3-5-11/h13H,1-9H2
- Stored Murcko scaffold
- O1CN2C(C1)COC23CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.681
- 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 · 1387130