Molecule card · MolClass #229
LOPAC 00771
LOPAC 00771: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 9-cyclopentyladenineCompound induced Neuronal Stem Cell Differentiation · compound_name6604076P.falciparum Sensitivity · compound_name
- MolClass ID
- 229
- InChIKey
- KTJWHJNBTXITCB-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ncnc2c3(ncn2(C1CCCC1))
- Standard InChI
- InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3CCCC3)c1
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.
- 26665800#28607
- CS(O)(=O)=O.Nc1ncnc2n(cnc12)C1CCCC1#153908
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
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.226
- 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 · 239
P.falciparum Sensitivity
Dataset #8 · 6604076