Molecule card · MolClass #156345
CCC1C2CC3C4N(C)c5ccccc5C54CC(C2C5OC(C)=O)N3C1OC(C)=O
CCC1C2CC3C4N(C)c5ccccc5C54CC(C2C5OC(C)=O)N3C1OC(C)=O: 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
- 156345
- InChIKey
- GSRQQKLTXCUIFV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC1N2C3CC(C1CC)C4C(OC(=O)C)C5(C=6C=CC=CC6N(C)C35)CC24)C
- Standard InChI
- InChI=1S/C24H30N2O4/c1-5-14-15-10-18-21-24(16-8-6-7-9-17(16)25(21)4)11-19(20(15)22(24)29-12(2)27)26(18)23(14)30-13(3)28/h6-9,14-15,18-23H,5,10-11H2,1-4H3
- Stored Murcko scaffold
- c1ccc2c(c1)NC3C4N5CCC(C4)C6CC23CC56
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.
- Ajmaline#1647
- 3174607#16249
- 103293353#25324
- CCC1C(O)N2C3CC1C1C(O)C4(CC12)C3N(C)c1ccccc14#155357
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 5
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 59.08 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 410.507 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- 3.646
- 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.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 96.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 79.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 70.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 63.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin+
- Model confidence
- 57.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 93.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.5%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
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
- 38.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 91.1%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
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
- 39.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 56.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.