Molecule card · MolClass #156403
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(O)=O
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(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
- 156403
- InChIKey
- URLZCHNOLZSCCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C(NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)CC=2C=CC=CC2)CC(C)C
- Standard InChI
- InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)
- Stored Murcko scaffold
- c1ccc(cc1)CC[CH]NC[CH]NC[CH]NCCc2ccccc2
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
- 12
- CDK 2.12 · 2026-11-02
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-11-02
- Rotatable bonds
- 19
- CDK 2.12 · 2026-11-02
- Topological polar surface area
- 199.95 Ų
- CDK 2.12 · 2026-11-02
- Molecular weight
- 555.624 g/mol
- CDK 2.12 · 2026-11-02
- XLogP
- -1.165
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 53.4%
- Applicability domain
- In domain
- Scaffold similarity
- 83.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.5%
- Applicability domain
- In domain
- Scaffold similarity
- 81.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.1%
- Applicability domain
- In domain
- Scaffold similarity
- 79.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.9%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 82.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 81.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
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
- 60.6%
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
- 71.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 89.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 92.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
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
- In domain
- Scaffold similarity
- 76.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 71.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.