Molecule card · MolClass #33855
24824387
24824387: 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
- 24824387Antifungal Pump Inhibitors · compound_name24824387Mitochondrial Fusion · compound_name
- MolClass ID
- 33855
- InChIKey
- RSGMUZPHVSCTBW-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)c1cnc2c(cnn2(c1(N)))S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C13H12N4O4S2/c1-22(18,19)10-7-15-13-11(8-16-17(13)12(10)14)23(20,21)9-5-3-2-4-6-9/h2-8H,14H2,1H3
- Stored Murcko scaffold
- n1cccn2ncc(Sc3ccccc3)c12
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.
- 1605572#15806
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.758
- 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 · 24824387
Mitochondrial Fusion
Dataset #19 · 24824387