Molecule card · MolClass #850
LOPAC 01108
LOPAC 01108: 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
- Oxybutynin ChlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameOxybutynin chlorideFlucanozole Synergizer · compound_name91505P.falciparum Sensitivity · compound_name
- MolClass ID
- 850
- InChIKey
- XIQVNETUBQGFHX-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2
- Standard InChI
- InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2CCCCC2
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.
- Drofenine hydrochloride#1521
- Tridihexethyl chloride#2034
- 129927-33-9#4914
- 129927-37-3#6305
- 103188954#25405
- 24806197#33762
- 14725333#40869
- 14725616#41647
- 22412230#44095
- 855750#45263
- 849669#47421
- Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1#154025
- [ClH-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1#155166
- Cl.CCN(CC)CCOC(=O)C(C1CCCCC1)c1ccccc1#155220
- Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1#156450
- [BrH-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1#156549
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.342
- 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 · 881
Flucanozole Synergizer
Dataset #3 · Oxybutynin chloride
Toxicity Benchmark
Dataset #5 · 5633-20-5
P.falciparum Sensitivity
Dataset #8 · 91505