Molecule card · MolClass #27343
858082
858082: 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
- 858082Antifungal Pump Inhibitors · compound_name858082Mitochondrial Fusion · compound_name
- MolClass ID
- 27343
- InChIKey
- WPTNSDZMHJZGJK-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ncnc3nc1CCCCCn1c23
- Standard InChI
- InChI=1S/C10H12N4O/c15-10-8-9(11-6-12-10)13-7-4-2-1-3-5-14(7)8/h6H,1-5H2,(H,11,12,15)
- Stored Murcko scaffold
- n1cnc2nc3n(c2c1)CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.332
- 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 · 858082
Mitochondrial Fusion
Dataset #19 · 858082