Molecule card · MolClass #27026
24797921
24797921: 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
- 24797921Antifungal Pump Inhibitors · compound_name24797921Mitochondrial Fusion · compound_name
- MolClass ID
- 27026
- InChIKey
- LINRJQXYQHMTQH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)c1c(c(SC=C)sc1Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H13ClN2O2S2/c1-4-12(5-2)7-8(13(14)15)10(16-6-3)17-9(7)11/h6H,3-5H2,1-2H3
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.028
- 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 · 24797921
Mitochondrial Fusion
Dataset #19 · 24797921