Molecule card · MolClass #28486
22408325
22408325: 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
- 22408325Antifungal Pump Inhibitors · compound_name22408325Mitochondrial Fusion · compound_name
- MolClass ID
- 28486
- InChIKey
- XNLNHLQAIQWFSB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCC(=O)C3(=NNc1ccc2ncsc2(c1))
- Standard InChI
- InChI=1S/C13H11N3O2S/c17-10-2-1-3-11(18)13(10)16-15-8-4-5-9-12(6-8)19-7-14-9/h4-7,15H,1-3H2
- Stored Murcko scaffold
- n1csc2cc(ccc12)NN=C3[CH]CCC[CH]3
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.
- 17386705#38687
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.798
- 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 · 22408325
Mitochondrial Fusion
Dataset #19 · 22408325