Molecule card · MolClass #953
LOPAC 01153
LOPAC 01153: 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
- Imported compound names
- (±)-threo-1-Phenyl-2-decanoylamino-3-morpholino-1-propanol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 953
- InChIKey
- UYNCFCUHRNOSCN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c2ccccc2
- Standard InChI
- InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)
- Stored Murcko scaffold
- O1CCN(CC1)CCCc2ccccc2
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.
- 11957677#9433
- ZINC20274017#23489
- HMDB01529#24013
- Cl.CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1#154042
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.56 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.54
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 989