Molecule card · MolClass #80572
PD 00616
PD 00616: 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 00616Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80572
- InChIKey
- MEWZJORQFBIFGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c3cc2CCc1ccccc1c2s3)N4CCN(CC4)Cc5ccccc5
- Standard InChI
- InChI=1S/C24H24N2OS/c27-24(26-14-12-25(13-15-26)17-18-6-2-1-3-7-18)22-16-20-11-10-19-8-4-5-9-21(19)23(20)28-22/h1-9,16H,10-15,17H2
- Stored Murcko scaffold
- s1c(cc2c1-c3ccccc3CC2)[CH]N4CCN(Cc5ccccc5)CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.109
- 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
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 83.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 81.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 50.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 51.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
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
- 23.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · PD 00616