Molecule card · MolClass #818
LOPAC 00217
LOPAC 00217: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- NimodipineCompound induced Neuronal Stem Cell Differentiation · compound_nameNimodipineFlucanozole Synergizer · compound_nameNIMODIPINECompound accumulation in C. elegans · compound_name4497P.falciparum Sensitivity · compound_name103504457Liver Toxcicity · compound_name
- MolClass ID
- 818
- InChIKey
- UIAGMCDKSXEBJQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC(=O)C2=C(C)NC(C)=C(C(=O)OC(C)C)C2(c1cccc(c1)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC=C2
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 00176#145
- LOPAC 00927#455
- LOPAC 01321#695
- LOPAC 00213#749
- LOPAC 00216#808
- nitrendipine#1228
- Nemadipine-A#2096
- Analog 6#2097
- Analog 1#2098
- AMLODIPINE BESYLATE#2267
- Nemadipine-B#2355
- VI#2366
- Analog 7#2367
- Analog 5#2368
- V#2369
- Analog 19#2370
- IV#2371
- I#2372
- Analog 4#2373
- Analog 11#2374
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.998
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.6%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 51.6%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 64.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 50.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 63.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 849
Flucanozole Synergizer
Dataset #3 · Nimodipine
Compound accumulation in C. elegans
Dataset #4 · -16.3300797550173
P.falciparum Sensitivity
Dataset #8 · 4497
Liver Toxcicity
Dataset #17 · 103504457