Molecule card · MolClass #25540
22411819
22411819: 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
- 22411819Antifungal Pump Inhibitors · compound_name22411819Mitochondrial Fusion · compound_name
- MolClass ID
- 25540
- InChIKey
- DCSRUEAKYVWONR-UHFFFAOYSA-N
- Canonical SMILES
- [O-][n+]3cccc2ncc1cscc1c23
- Standard InChI
- InChI=1S/C10H6N2OS/c13-12-3-1-2-9-10(12)8-6-14-5-7(8)4-11-9/h1-6H
- Stored Murcko scaffold
- n1cc2cscc2c3[nH+]cccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.632
- 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 · 22411819
Mitochondrial Fusion
Dataset #19 · 22411819