Molecule card · MolClass #89
LOPAC 00564
LOPAC 00564: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
9 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 9-Amino-1,2,3,4-tetrahydroacridine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameTacrine hydrochloride hydrateFlucanozole Synergizer · compound_nameTacrineBlood Brain Barrier · compound_name2723754P.falciparum Sensitivity · compound_name103641183Liver Toxcicity · compound_name
- MolClass ID
- 89
- InChIKey
- YLJREFDVOIBQDA-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c3CCCCc3(nc2ccccc12)
- Standard InChI
- InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCCC3
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 00947#526
- 3198-41-2#2594
- 92280-01-8#2990
- 24829893#32537
- 24826466#49065
- 859964#52379
- Cl.Nc1c2CCCCc2nc2ccccc12#153850
- Nc1c2ccccc2nc2CCCC(O)c12.OC(=O)C=CC(O)=O#153962
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 38.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.226
- 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 · 93
Flucanozole Synergizer
Dataset #3 · Tacrine hydrochloride hydrate
Toxicity Benchmark
Dataset #5 · 1684-40-8
Ames Categorization
Dataset #6 · 1684-40-8
Blood Brain Barrier
Dataset #7 · Tacrine
P.falciparum Sensitivity
Dataset #8 · 2723754
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 3105921
Liver Toxcicity
Dataset #17 · 103641183
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM45