Molecule card · MolClass #81184
RJC 01728
RJC 01728: 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
- RJC 01728Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81184
- InChIKey
- SDALHPNZAOPIDL-UHFFFAOYSA-N
- Canonical SMILES
- OC(CN1CCN(CC1)CC(O)Cn3c4ccccc4(c2ccccc23))Cn6c7ccccc7(c5ccccc56)
- Standard InChI
- InChI=1S/C34H36N4O2/c39-25(23-37-31-13-5-1-9-27(31)28-10-2-6-14-32(28)37)21-35-17-19-36(20-18-35)22-26(40)24-38-33-15-7-3-11-29(33)30-12-4-8-16-34(30)38/h1-16,25-26,39-40H,17-24H2
- Stored Murcko scaffold
- c1ccc2c(c1)c3ccccc3n2CCCN4CCN(CC4)CCCn5c6ccccc6c7ccccc75
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 532.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.612
- 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
- 85.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 54.4%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 56.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
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
- 47.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.9%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 01728