Molecule card · MolClass #1244
nadolol
nadolol: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- nadololCaco2 Penetration · compound_nameNadololFlucanozole Synergizer · compound_name
- MolClass ID
- 1244
- InChIKey
- VWPOSFSPZNDTMJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NCC(O)COc2cccc1CC(O)C(O)Cc12
- Standard InChI
- InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)CCCC2
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 00256#366
- LOPAC 00967#512
- LOPAC 00536#518
- LOPAC 01341#1152
- 21145-77-7#2487
- NOCAS_M277#5170
- 119-64-2#5881
- 42200-33-9#7517
- 11957726#9431
- 11957570#9461
- 11957554#9465
- 10236521#9510
- 49674672#25815
- 24835144#40620
- 24801321#42571
- 24818726#44178
- Br.NC1CCc2cc(O)c(O)cc2C1#153715
- Br.CCCN(CCC)C1CCc2ccc(O)cc2C1#153746
- Br.CCCN(CCC)C1CCc2cccc(O)c2C1#153836
- Cl.CCCN(CCC)C1CCc2c(F)ccc(O)c2C1#153848
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.166
- 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
active
- Model confidence
- 59.2%
- Applicability domain
- In domain
- Scaffold similarity
- 90.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 80.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 79.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 75.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 92.4%
- Applicability domain
- In domain
- Scaffold similarity
- 88.8%
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
- 59.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- In domain
- Scaffold similarity
- 61.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 84.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Caco2 Penetration
Dataset #2 · nadolol
Flucanozole Synergizer
Dataset #3 · Nadolol
Toxicity Benchmark
Dataset #5 · 42200-33-9