Molecule card · MolClass #26235
22403251
22403251: 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
- 22403251Antifungal Pump Inhibitors · compound_name22403251Mitochondrial Fusion · compound_name
- MolClass ID
- 26235
- InChIKey
- PREZZVDIIXVFMA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc1nnc2c4ccccc4(NC(Oc2(n1))c3ccco3)
- Standard InChI
- InChI=1S/C17H14N4O2S/c1-2-10-24-17-19-16-14(20-21-17)11-6-3-4-7-12(11)18-15(23-16)13-8-5-9-22-13/h2-9,15,18H,1,10H2
- Stored Murcko scaffold
- n1nc-2c(nc1)OC(Nc3ccccc23)c4occc4
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
- 98.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.835
- 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 · 22403251
Mitochondrial Fusion
Dataset #19 · 22403251