Molecule card · MolClass #25955
24830892
24830892: 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
- 24830892Antifungal Pump Inhibitors · compound_name24830892Mitochondrial Fusion · compound_name
- MolClass ID
- 25955
- InChIKey
- BPWUEEQTXGRAKT-UHFFFAOYSA-N
- Canonical SMILES
- Nc2[n+](CCCS(=O)(=O)[O-])c1CCCCc1s2
- Standard InChI
- InChI=1S/C10H16N2O3S2/c11-10-12(6-3-7-17(13,14)15)8-4-1-2-5-9(8)16-10/h11H,1-7H2,(H,13,14,15)
- Stored Murcko scaffold
- s1c[nH+]c2c1CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.525
- 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 · 24830892
Mitochondrial Fusion
Dataset #19 · 24830892