Molecule card · MolClass #26787
22414320
22414320: 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
- 22414320Antifungal Pump Inhibitors · compound_name22414320Mitochondrial Fusion · compound_name
- MolClass ID
- 26787
- InChIKey
- YVEJPRUKFCGORH-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(c(O)c1)c2cnns2
- Standard InChI
- InChI=1S/C8H6N2O2S/c11-5-1-2-6(7(12)3-5)8-4-9-10-13-8/h1-4,11-12H
- Stored Murcko scaffold
- n1ncc(s1)-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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.164
- 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 · 22414320
Mitochondrial Fusion
Dataset #19 · 22414320