Molecule card · MolClass #244
LOPAC 00712
LOPAC 00712: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (±)-Brompheniramine maleateCompound induced Neuronal Stem Cell Differentiation · compound_name(+)-Brompheniramine maleateCompound induced Neuronal Stem Cell Differentiation · compound_nameBrompheniramine maleateFlucanozole Synergizer · compound_name5281067P.falciparum Sensitivity · compound_name
- MolClass ID
- 244
- InChIKey
- ZDIGNSYAACHWNL-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCC(c1ccc(cc1)Br)c2ccccn2
- Standard InChI
- InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
- 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 00833#302
- LOPAC 00850#354
- LOPAC 00107#907
- 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
- 319.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.414
- 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 · 255
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 257
Flucanozole Synergizer
Dataset #3 · Brompheniramine maleate
P.falciparum Sensitivity
Dataset #8 · 5281067