Molecule card · MolClass #28436
22411865
22411865: 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
- 22411865Antifungal Pump Inhibitors · compound_name22411865Mitochondrial Fusion · compound_name
- MolClass ID
- 28436
- InChIKey
- GJCAQSUJIKGSLL-UHFFFAOYSA-N
- Canonical SMILES
- O=C2OC(Cc1ccccn1)C(=O)C2=C3SCCS3
- Standard InChI
- InChI=1S/C13H11NO3S2/c15-11-9(7-8-3-1-2-4-14-8)17-12(16)10(11)13-18-5-6-19-13/h1-4,9H,5-7H2
- Stored Murcko scaffold
- n1ccccc1CC2O[CH]C([CH]2)=C3SCCS3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.454
- 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 · 22411865
Mitochondrial Fusion
Dataset #19 · 22411865