Molecule card · MolClass #81123
PD 00760
PD 00760: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PD 00760Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81123
- InChIKey
- CPGGAYWSYZYYKK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC3(C(=O)N(c1ccccc1)N(c2ccccc2)C3(=O))C(C[N+](=O)[O-])c4ccc(cc4(C))Cl
- Standard InChI
- InChI=1S/C28H28ClN3O4/c1-3-4-17-28(25(19-30(35)36)24-16-15-21(29)18-20(24)2)26(33)31(22-11-7-5-8-12-22)32(27(28)34)23-13-9-6-10-14-23/h5-16,18,25H,3-4,17,19H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C([CH]N2c3ccccc3)Cc4ccccc4
Registry normalization: MIGRATED_RAW. 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.
- 17413688#50936
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 505.994 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.766
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 70.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.5%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 56.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
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
- 37.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · PD 00760