Molecule card · MolClass #81129
PHG 01009
PHG 01009: 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
- PHG 01009Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81129
- InChIKey
- OYNMPOBOWPMEKI-UHFFFAOYSA-N
- Canonical SMILES
- O=C5c7cccc6cc(cc(C(=O)N5(CCCN4CCN(CCCN1C(=O)c3cccc2cc(cc(C1(=O))c23)[N+](=O)[O-])CC4))c67)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C34H30N6O8/c41-31-25-7-1-5-21-17-23(39(45)46)19-27(29(21)25)33(43)37(31)11-3-9-35-13-15-36(16-14-35)10-4-12-38-32(42)26-8-2-6-22-18-24(40(47)48)20-28(30(22)26)34(38)44/h1-2,5-8,17-20H,3-4,9-16H2
- Stored Murcko scaffold
- c1cc2cccc3[CH]N([CH]c(c1)c23)CCCN4CCN(CC4)CCCN5[CH]c6cccc7cccc([CH]5)c76
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 650.639 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.586
- 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
- 83.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 64.9%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 67.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.8%
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
- 46.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 69.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · PHG 01009