Molecule card · MolClass #31866
22402911
22402911: 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
- 22402911Antifungal Pump Inhibitors · compound_name22402911Mitochondrial Fusion · compound_name
- MolClass ID
- 31866
- InChIKey
- OYOPYZXBHFJXPZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(cnc(NC(=O)COC(=O)c1ccc2ncsc2(c1))c3Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl2N3O3S/c1-8-10(17)5-19-15(14(8)18)21-13(22)6-24-16(23)9-2-3-11-12(4-9)25-7-20-11/h2-5,7H,6H2,1H3,(H,19,21,22)
- Stored Murcko scaffold
- n1csc2cc([CH]OC[CH]Nc3ncccc3)ccc12
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.559
- 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 · 22402911
Mitochondrial Fusion
Dataset #19 · 22402911