Molecule card · MolClass #25901
24782218
24782218: 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
- 24782218Antifungal Pump Inhibitors · compound_name24782218Mitochondrial Fusion · compound_name
- MolClass ID
- 25901
- InChIKey
- PZIUTTXXEMKVOF-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc(nc1)Sc2ccc3nnnn3(n2)
- Standard InChI
- InChI=1S/C8H5N7S/c1-4-9-8(10-5-1)16-7-3-2-6-11-13-14-15(6)12-7/h1-5H
- Stored Murcko scaffold
- n1nc2ccc(nn2n1)Sc3ncccn3
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.
- 849796#35656
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.802
- 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 · 24782218
Mitochondrial Fusion
Dataset #19 · 24782218