Molecule card · MolClass #155342
Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1: 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
- 155342
- InChIKey
- OWULVAZDMWJBLB-UHFFFAOYSA-N
- Canonical SMILES
- Cl.O=C(OCC(OC(=O)NC=1C=CC=CC1)CN2CCCCC2)NC=3C=CC=CC3
- Standard InChI
- InChI=1S/C22H27N3O4.ClH/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19;/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27);1H
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)CC(O[CH]Nc2ccccc2)CN3CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 11
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 79.9 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 433.929 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 3.95
- CDK 2.12 · 2026-11-01
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
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 67.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 58.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 94.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 94.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 72.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 83.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 86.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 91.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 87.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.