Molecule card · MolClass #838
LOPAC 00133
LOPAC 00133: 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
- Nylidrin hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name5702098P.falciparum Sensitivity · compound_name
- MolClass ID
- 838
- InChIKey
- PTGXAUBQBSGPKF-UHFFFAOYSA-N
- Canonical SMILES
- CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2
- Standard InChI
- InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CCNCCCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.668
- 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 · 869
P.falciparum Sensitivity
Dataset #8 · 5702098