Molecule card · MolClass #26203
22401843
22401843: 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
- 22401843Antifungal Pump Inhibitors · compound_name22401843Mitochondrial Fusion · compound_name
- MolClass ID
- 26203
- InChIKey
- GCDAZIBQRLIGCT-UHFFFAOYSA-N
- Canonical SMILES
- c2cnc3ncc1c(ccs1)c3(c2)
- Standard InChI
- InChI=1S/C10H6N2S/c1-2-8-7-3-5-13-9(7)6-12-10(8)11-4-1/h1-6H
- Stored Murcko scaffold
- n1cccc2c1ncc3sccc32
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.
- 22403489#35949
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.859
- 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 · 22401843
Mitochondrial Fusion
Dataset #19 · 22401843