Molecule card · MolClass #607
LOPAC 00048
LOPAC 00048: 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
- Lidocaine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_namelidocaineCaco2 Penetration · compound_nameLidocaïne hydrochlorideFlucanozole Synergizer · compound_name6314P.falciparum Sensitivity · compound_name103169867Liver Toxcicity · compound_name
- MolClass ID
- 607
- InChIKey
- NNJVILVZKWQKPM-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CC(=O)Nc1c(C)cccc1(C)
- Standard InChI
- InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
- Stored Murcko scaffold
- c1ccccc1
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 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.099
- 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 · 630
Caco2 Penetration
Dataset #2 · lidocaine
Flucanozole Synergizer
Dataset #3 · Lidocaïne hydrochloride
P.falciparum Sensitivity
Dataset #8 · 6314
BetaCell Transdifferentiation
Dataset #11 · 362
Liver Toxcicity
Dataset #17 · 103169867