Molecule card · MolClass #80357
BTB 13763
BTB 13763: 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
- BTB 13763Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80357
- InChIKey
- WROIKDWIDSREQN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC2CCC(CC2)=NOC(=O)c3ccc(cc3)C(C)(C)C
- Standard InChI
- InChI=1S/C25H31NO3/c1-25(2,3)21-11-9-20(10-12-21)24(27)29-26-22-13-5-18(6-14-22)17-19-7-15-23(28-4)16-8-19/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=C2CCC(Cc3ccccc3)CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.03
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 94.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 92.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
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
- 34.6%
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
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 13763