Molecule card · MolClass #80576
PHG 00954
PHG 00954: 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 00954Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80576
- InChIKey
- JMDFYXUQOUNOMN-UHFFFAOYSA-N
- Canonical SMILES
- O.CC(C)(CCC(C)(C)N1C(=O)c3cccc2cccc(C1(=O))c23)N4C(=O)c6cccc5cccc(C4(=O))c56
- Standard InChI
- InChI=1S/C32H28N2O4.H2O/c1-31(2,33-27(35)21-13-5-9-19-10-6-14-22(25(19)21)28(33)36)17-18-32(3,4)34-29(37)23-15-7-11-20-12-8-16-24(26(20)23)30(34)38;/h5-16H,17-18H2,1-4H3;1H2
- Stored Murcko scaffold
- c1cc2cccc3[CH]N([CH]c(c1)c23)CCCCN4[CH]c5cccc6cccc([CH]4)c65
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 522.592 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.593
- 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
- 76.7%
- Applicability domain
- In domain
- Scaffold similarity
- 73.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.3%
- Applicability domain
- In domain
- Scaffold similarity
- 71.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 62.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · PHG 00954