Molecule card · MolClass #150803
CCCc1cnc(N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)nc1.O=C(O)C=CC(=O)O
CCCc1cnc(N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)nc1.O=C(O)C=CC(=O)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
- 150803
- InChIKey
- UIRLGQJIMNWMFZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C=CC(=O)O.O=C(N(C=1C=CC=CC1)C2CCCCC2)CN3CCN(C4=NC=C(C=N4)CCC)CC3
- Standard InChI
- InChI=1S/C25H35N5O.C4H4O4/c1-2-9-21-18-26-25(27-19-21)29-16-14-28(15-17-29)20-24(31)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23;5-3(6)1-2-4(7)8/h3,5-6,10-11,18-19,23H,2,4,7-9,12-17,20H2,1H3;1-2H,(H,5,6)(H,7,8)
- Stored Murcko scaffold
- n1cccnc1N2CCN(C[CH]N(c3ccccc3)C4CCCCC4)CC2
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.
- HTS 03942#80452
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-10-28
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-28
- Rotatable bonds
- 10
- CDK 2.12 · 2026-10-28
- Topological polar surface area
- 127.17 Ų
- CDK 2.12 · 2026-10-28
- Molecular weight
- 537.652 g/mol
- CDK 2.12 · 2026-10-28
- XLogP
- 3.98
- CDK 2.12 · 2026-10-28
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
- 100.0%
- 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
- 95.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 59.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 64.6%
- Applicability domain
- In domain
- Scaffold similarity
- 52.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 76.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 55.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 68.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 94.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 99.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
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
- 63.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 76.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 95.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 60.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.