Molecule card · MolClass #155522
O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1
O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1: 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
- 155522
- InChIKey
- YIWJEBPTHXRHQF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC=2C=CC=3OC4CC(=O)CCC4(C=CC(=O)NCCCCNCCCN1)C3C2
- Standard InChI
- InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)
- Stored Murcko scaffold
- O1c2ccc3C=C[CH]NCCCNCCCCN[CH]C=CC4(c2c3)CC[CH]CC14
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
- 6
- CDK 2.12 · 2026-11-01
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-11-01
- Rotatable bonds
- 0
- CDK 2.12 · 2026-11-01
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-11-01
- Molecular weight
- 437.532 g/mol
- CDK 2.12 · 2026-11-01
- XLogP
- 1.602
- 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
inactive
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 74.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 61.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
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
- 48.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 57.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
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
- 40.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 87.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.2%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 82.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
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
- 42.1%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 94.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.