Molecule card · MolClass #30406
14743244
14743244: 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
- 14743244Antifungal Pump Inhibitors · compound_name14743244Mitochondrial Fusion · compound_name
- MolClass ID
- 30406
- InChIKey
- RYJYEOJHMSTHSG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C1CCCCC1)C(NC2=CCS(=O)(=O)C2)=S
- Standard InChI
- InChI=1S/C12H20N2O2S2/c1-14(11-5-3-2-4-6-11)12(17)13-10-7-8-18(15,16)9-10/h7,11H,2-6,8-9H2,1H3,(H,13,17)
- Stored Murcko scaffold
- [N]([CH]NC1=CCSC1)C2CCCCC2
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
- 89.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.432 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.002
- 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 · 14743244
Mitochondrial Fusion
Dataset #19 · 14743244