Molecule card · MolClass #153913
C1CN(CCN1CC=Cc1ccccc1)C(c1ccccc1)c1ccccc1
C1CN(CCN1CC=Cc1ccccc1)C(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
- 153913
- InChIKey
- DERZBLKQOCDDDZ-UHFFFAOYSA-N
- Canonical SMILES
- C=1C=CC(=CC1)C=CCN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4
- Standard InChI
- InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
- Stored Murcko scaffold
- c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccccc3)c4ccccc4
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
- 2
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 368.515 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 5.303
- CDK 2.12 · 2026-10-31
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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 56.8%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 62.2%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 79.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 80.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 92.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 63.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 77.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
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
- 46.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 87.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 90.9%
- Applicability domain
- In domain
- Scaffold similarity
- 61.3%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
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
- 58.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 67.8%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.