Molecule card · MolClass #152770
Br.CCN(CC)CCN1C(=N)N(CC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2ccccc12
Br.CCN(CC)CCN1C(=N)N(CC(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2ccccc12: 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
- 152770
- InChIKey
- SUCPIGTURKKWOA-UHFFFAOYSA-N
- Canonical SMILES
- Br.O=C(C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CN2C=3C=CC=CC3N(C2=N)CCN(CC)CC
- Standard InChI
- InChI=1S/C29H42N4O2.BrH/c1-9-31(10-2)15-16-32-23-13-11-12-14-24(23)33(27(32)30)19-25(34)20-17-21(28(3,4)5)26(35)22(18-20)29(6,7)8;/h11-14,17-18,30,35H,9-10,15-16,19H2,1-8H3;1H
- Stored Murcko scaffold
- c1ccc(cc1)[CH]CN2[CH]Nc3ccccc32
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
- 6
- CDK 2.12 · 2026-10-30
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-30
- Rotatable bonds
- 10
- CDK 2.12 · 2026-10-30
- Topological polar surface area
- 70.87 Ų
- CDK 2.12 · 2026-10-30
- Molecular weight
- 559.582 g/mol
- CDK 2.12 · 2026-10-30
- XLogP
- 8.472
- 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
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 71.6%
- Applicability domain
- In domain
- Scaffold similarity
- 80.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 56.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 52.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 53.2%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- 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
- 54.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
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
- 60.1%
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
- 60.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 62.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 58.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 57.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.