Molecule card · MolClass #298
LOPAC 00503
LOPAC 00503: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
6 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Chloroquine diphosphateCompound induced Neuronal Stem Cell Differentiation · compound_nameChloroquine diphosphateFlucanozole Synergizer · compound_name64927P.falciparum Sensitivity · compound_name103169732Liver Toxcicity · compound_name
- MolClass ID
- 298
- InChIKey
- WHTVZRBIWZFKQO-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCCC(C)Nc1ccnc2cc(ccc12)Cl
- Standard InChI
- InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
- Stored Murcko scaffold
- n1cccc2ccccc12
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 01328#316
- LOPAC 00360#389
- LOPAC 00915#463
- LOPAC 00372#650
- Dibucaine#1386
- Primaquine diphosphate#1497
- Clioquinol#1952
- CHLOROXINE#2112
- CLOXYQUIN#2123
- CHLOROACETOXYQUINOLINE#2125
- BROXYQUINOLINE#2252
- 578-66-5#2549
- 611-35-8#2556
- 56961-79-6#2700
- 59-00-7#2745
- 580-17-6#2771
- 612-57-7#2789
- 523-61-5#2842
- 16650-32-1#2997
- 14204-98-9#3007
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.873 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.268
- 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 · 310
Flucanozole Synergizer
Dataset #3 · Chloroquine diphosphate
Toxicity Benchmark
Dataset #5 · NOCAS_M29
Ames Categorization
Dataset #6 · 54-05-7
P.falciparum Sensitivity
Dataset #8 · 64927
Liver Toxcicity
Dataset #17 · 103169732