Molecule card · MolClass #195
LOPAC 00475
LOPAC 00475: 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
- Citicoline sodiumCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 195
- InChIKey
- XPFWOFMPTYRXNI-UHFFFAOYSA-L
- Canonical SMILES
- CN(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1(O))N2C=CC(N)=NC2(=O)
- Standard InChI
- InChI=1S/C13H25N4O11P2/c1-17(2,3)7-26-30(23,24)28-29(21,22)25-6-8-10(18)11(19)12(27-8)16-5-4-9(14)15-13(16)20/h4-5,8,10-12,18-19H,6-7H2,1-3H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-2
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C2OCCC2
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 00787#270
- LOPAC 00842#314
- Zalcitabine#2037
- 39638-73-8#2722
- 611-53-0#3253
- 90301-75-0#3746
- NOCAS_M372#4321
- 52278-77-0#6380
- 52278-77-0#8166
- 39638-73-8#8515
- 69-74-9#9048
- Cytarabine#9175
- 11957485#9486
- 1006#11879
- 1000134#17311
- ZINC22058336#23920
- HMDB02224#24057
- 103724218#25173
- 855585#31657
- CCC1=CN(C2OCC(O)C2CO)C(=O)N=C1O#151929
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 15
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 235.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -4.762
- 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 · 203