Molecule card · MolClass #787
LOPAC 01094
LOPAC 01094: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 2-(alpha-Naphthoyl)ethyltrimethylammonium iodideCompound induced Neuronal Stem Cell Differentiation · compound_name11957648P.falciparum Sensitivity · compound_name
- MolClass ID
- 787
- InChIKey
- WZJKPXZLQTXALB-UHFFFAOYSA-N
- Canonical SMILES
- C[N+](C)(C)CCC(=O)c2cccc1ccccc12
- Standard InChI
- InChI=1S/C16H20NO/c1-17(2,3)12-11-16(18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc2ccccc2c1
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 00645#5
- LOPAC 00839#351
- LOPAC 00971#569
- LOPAC 01027#724
- LOPAC 00141#823
- naproxen#1245
- Menadione#1474
- (R) -Naproxen sodium salt#1827
- Vitamin K2#1909
- (R)-Propranolol hydrochloride#1912
- Nabumetone#1996
- Pronethalol hydrochloride#2043
- LAWSONE#2202
- NAPROXOL#2226
- NAPROXEN(+)#2227
- 5908-27-0#2561
- 131-91-9#2670
- 2508-23-8#2696
- 93-08-3#2717
- 575-44-0#2751
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.657
- 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 · 817
P.falciparum Sensitivity
Dataset #8 · 11957648