Molecule card · MolClass #24332
1630-0098
1630-0098: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1630-0098Compound aggregation · compound_nameRJC 03423Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 24332
- InChIKey
- FFQZJXYLJQZVPJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2(c1ccc(cc1Cl)Cl)
- Standard InChI
- InChI=1S/C17H17Cl2NO4/c1-8-13(16(21)23-3)15(11-6-5-10(18)7-12(11)19)14(9(2)20-8)17(22)24-4/h5-7,15,20H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC=C2
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.
- LOPAC 00176#145
- LOPAC 00927#455
- LOPAC 01321#695
- LOPAC 00213#749
- LOPAC 00216#808
- LOPAC 00217#818
- nitrendipine#1228
- Nemadipine-A#2096
- Analog 6#2097
- Analog 1#2098
- AMLODIPINE BESYLATE#2267
- Nemadipine-B#2355
- VI#2366
- Analog 7#2367
- Analog 5#2368
- V#2369
- Analog 19#2370
- IV#2371
- I#2372
- Analog 4#2373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.657
- 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
inactive
- Model confidence
- 87.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 92.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 57.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
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
- 48.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · 1630-0098
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 03423