Molecule card · MolClass #156178
Br.NC(=O)C(C1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1
Br.NC(=O)C(C1CCN(CCc2ccc3OCCc3c2)C1)(c1ccccc1)c1ccccc1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 156178
- InChIKey
- UQAVIASOPREUIT-UHFFFAOYSA-N
- Canonical SMILES
- Br.O=C(N)C(C=1C=CC=CC1)(C=2C=CC=CC2)C3CN(CCC4=CC=C5OCCC5=C4)CC3
- Standard InChI
- InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H
- Stored Murcko scaffold
- O1c2ccc(cc2CC1)CCN3CCC(C3)C(c4ccccc4)c5ccccc5
Registry normalization: IMPORTED_CDK_2_12. 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.
- Darifenacin#81563
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 7
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 55.56 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 507.463 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 5.387
- CDK 2.12 · 2026-11-02
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
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 69.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 94.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 88.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 92.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 72.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 98.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 64.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.