Molecule card · MolClass #26170
4264162
4264162: 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
- 4264162Antifungal Pump Inhibitors · compound_name4264162Mitochondrial Fusion · compound_name
- MolClass ID
- 26170
- InChIKey
- KPQGNYZDIOWNDF-UHFFFAOYSA-N
- Canonical SMILES
- OC2C=CSc3nc1ccccc1n23
- Standard InChI
- InChI=1S/C10H8N2OS/c13-9-5-6-14-10-11-7-3-1-2-4-8(7)12(9)10/h1-6,9,13H
- Stored Murcko scaffold
- n1c2ccccc2n3c1SC=CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.566
- 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 · 4264162
Mitochondrial Fusion
Dataset #19 · 4264162