Molecule card · MolClass #155980
CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12
CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc2ccccc12: 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
- 155980
- InChIKey
- YZODJQFXMFEJRM-UHFFFAOYSA-N
- Canonical SMILES
- OC1=CC=C(C(O)=C1)CCCCCC.N=1C=2C=CC=CC2C(N)=C3C=CC=CC13
- Standard InChI
- InChI=1S/C13H10N2.C12H18O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h1-8H,(H2,14,15);7-9,13-14H,2-6H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2cc3ccccc13.c1ccccc1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 5
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 79.37 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 388.503 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 6.839
- 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
active
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 97.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 97.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- In domain
- Scaffold similarity
- 85.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 76.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 89.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 54.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 97.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 61.7%
- Applicability domain
- In domain
- Scaffold similarity
- 97.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 98.8%
- Applicability domain
- In domain
- Scaffold similarity
- 94.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.0%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
active
- Model confidence
- 62.3%
- Applicability domain
- In domain
- Scaffold similarity
- 83.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 83.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 95.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- In domain
- Scaffold similarity
- 79.5%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.1%
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
- 93.5%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 53.6%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.