Molecule card · MolClass #400
LOPAC 01332
LOPAC 01332: 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
- S(-)-DS 121 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 400
- InChIKey
- GQRIAOUUYRIMLH-UHFFFAOYSA-N
- Canonical SMILES
- [H]C1(CCCN(CCC)C1)c2cccc(C#N)c2
- Standard InChI
- InChI=1S/C15H20N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h3,5-6,10,15H,2,4,7-9,12H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2CNCCC2
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.
- LOPAC 00297#912
- 11957534#9474
- 202477#9625
- 22405425#29173
- 56463017#32836
- Cl.CCCN1CCCC(C1)c1cccc(O)c1#153736
- Cl.CCCN1CCCC(C1)c1cccc(c1)C#N#154122
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 27.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.811
- 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 · 413