Molecule card · MolClass #32910
24801884
24801884: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24801884Antifungal Pump Inhibitors · compound_name24801884Mitochondrial Fusion · compound_name
- MolClass ID
- 32910
- InChIKey
- IRCARNCHRGIKND-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NC3c2cccc1cccc(c12)C3N4CCNCC4)c5ccc(cc5)Cl
- Standard InChI
- InChI=1S/C22H22ClN3O2S/c23-16-7-9-17(10-8-16)29(27,28)25-21-18-5-1-3-15-4-2-6-19(20(15)18)22(21)26-13-11-24-12-14-26/h1-10,21-22,24-25H,11-14H2
- Stored Murcko scaffold
- S(NC1c2cccc3cccc(c32)C1N4CCNCC4)c5ccccc5
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
- 5
- 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
- 69.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.949 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.62
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24801884
Mitochondrial Fusion
Dataset #19 · 24801884