Molecule card · MolClass #152673
[O-][N+](=O)c1ccc(c(C)c1C)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2
[O-][N+](=O)c1ccc(c(C)c1C)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2: 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
- 152673
- InChIKey
- AGFCVYSFIICPOY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C2=C(OC3=C(C(=O)CC(C)(C)C3)C2C=4OC(=CC4)C=5C=CC(=C(C5C)C)[N+](=O)[O-])CC(C)(C)C1
- Standard InChI
- InChI=1S/C29H31NO6/c1-15-16(2)18(30(33)34)8-7-17(15)21-9-10-22(35-21)27-25-19(31)11-28(3,4)13-23(25)36-24-14-29(5,6)12-20(32)26(24)27/h7-10,27H,11-14H2,1-6H3
- Stored Murcko scaffold
- o1c(ccc1C2C=3[CH]CCCC3OC4=C2[CH]CCC4)-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.
- [O-][N+](=O)c1ccc(Cl)c(c1)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2#152611
- [O-][N+](=O)c1ccc(c(Cl)c1)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2#152651
- [O-][N+](=O)c1ccccc1c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2#152680
- CC1(C)CC(=O)C2C(c3oc(cc3)c3ccc(Cl)cc3Cl)C3C(=O)CC(C)(C)CC=3OC=2C1#152690
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 3
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 99.65 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 489.561 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 5.376
- CDK 2.12 · 2026-10-30
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 95.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 50.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 58.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 66.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 79.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.5%
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
- 31.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 67.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
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
- 24.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 84.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.