Molecule card · MolClass #330
LOPAC 00111
LOPAC 00111: 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
- Diphenhydramine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameDiphenhydramine hydrochlorideFlucanozole Synergizer · compound_namediphenhydramineBlood Brain Barrier · compound_name8980P.falciparum Sensitivity · compound_name103189265Liver Toxcicity · compound_name
- MolClass ID
- 330
- InChIKey
- ZZVUWRFHKOJYTH-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCOC(c1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
- 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.
- LOPAC 00763#358
- LOPAC 00929#437
- LOPAC 01111#811
- LOPAC 00609#833
- Adiphenine hydrochloride#1408
- Isopropamide iodide#1810
- HEXACHLOROPHENE#2064
- DICHLOROPHENE#2254
- 3,4-DIMETHOXYDALBERGIONE#2313
- 2467-03-0#2435
- 25058-17-7#2438
- 94887-71-5#2459
- 120-32-1#2809
- 50-29-3#2849
- 147974-61-6#3016
- 173450-39-0#3194
- 27776-01-8#3219
- 6926-47-2#3260
- 101-77-9#3306
- 173450-36-7#3336
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.158
- 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 · 342
Flucanozole Synergizer
Dataset #3 · Diphenhydramine hydrochloride
Toxicity Benchmark
Dataset #5 · 147-24-0
Blood Brain Barrier
Dataset #7 · diphenhydramine
P.falciparum Sensitivity
Dataset #8 · 8980
Liver Toxcicity
Dataset #17 · 103189265