Molecule card · MolClass #1591
Indapamide
Indapamide: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- IndapamideFlucanozole Synergizer · compound_nameINDAPAMIDECompound accumulation in C. elegans · compound_name103164254Liver Toxcicity · compound_name855885Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 1591
- InChIKey
- NDDAHWYSQHTHNT-UHFFFAOYSA-N
- Canonical SMILES
- CC3Cc1ccccc1N3(NC(=O)c2ccc(c(c2)S(N)(=O)=O)Cl)
- Standard InChI
- InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN2c3ccccc3CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.39
- 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
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 52.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 72.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Indapamide
Compound accumulation in C. elegans
Dataset #4 · -12.2402754115412
Liver Toxcicity
Dataset #17 · 103164254
Antifungal Pump Inhibitors
Dataset #18 · 855885