Molecule card · MolClass #907
LOPAC 00107
LOPAC 00107: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
5 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Pheniramine maleateCompound induced Neuronal Stem Cell Differentiation · compound_namePheniramine maleateFlucanozole Synergizer · compound_name5282139P.falciparum Sensitivity · compound_name
- MolClass ID
- 907
- InChIKey
- IJHNSHDBIRRJRN-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCC(c1ccccc1)c2ccccn2
- Standard InChI
- InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1Cc2ccccc2
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 00775#239
- LOPAC 00712#244
- LOPAC 00833#302
- LOPAC 00850#354
- Carbinoxamine maleate salt#1432
- doxylamine#9307
- 6433334#9554
- 5281070#9585
- 1908544#16987
- 17387561#46535
- CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.OP(O)(O)=O#153591
- CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153623
- CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)C=CC(O)=O#153625
- CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153890
- CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(O)=O#153929
- CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#155222
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.616
- 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 · 939
Flucanozole Synergizer
Dataset #3 · Pheniramine maleate
Toxicity Benchmark
Dataset #5 · NOCAS_M323
Ames Categorization
Dataset #6 · 132-20-7
P.falciparum Sensitivity
Dataset #8 · 5282139