Molecule card · MolClass #734
LOPAC 00344
LOPAC 00344: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (-)-MK-801 hydrogen maleateCompound induced Neuronal Stem Cell Differentiation · compound_name(+)-MK-801 hydrogen maleateCompound induced Neuronal Stem Cell Differentiation · compound_name11957625P.falciparum Sensitivity · compound_name
- MolClass ID
- 734
- InChIKey
- LBOJYSIDWZQNJS-UHFFFAOYSA-N
- Canonical SMILES
- CC24(NC(Cc1ccccc12)c3ccccc34)
- Standard InChI
- InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)CC3NC2c4ccccc43
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.26
- 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 · 762
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 830
P.falciparum Sensitivity
Dataset #8 · 11957625