Molecule card · MolClass #1127
LOPAC 00075
LOPAC 00075: 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
- Tetracaine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameTetracaïne hydrochlorideFlucanozole Synergizer · compound_nameTETRACAINE HYDROCHLORIDECompound accumulation in C. elegans · compound_name8695P.falciparum Sensitivity · compound_name103193303Liver Toxcicity · compound_name
- MolClass ID
- 1127
- InChIKey
- GKCBAIGFKIBETG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNc1ccc(cc1)C(=O)OCCN(C)C
- Standard InChI
- InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.807
- 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 · 1169
Flucanozole Synergizer
Dataset #3 · Tetracaïne hydrochloride
Compound accumulation in C. elegans
Dataset #4 · -3.79575171086295
P.falciparum Sensitivity
Dataset #8 · 8695
Liver Toxcicity
Dataset #17 · 103193303