Molecule card · MolClass #26885
857233
857233: 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
- 857233Antifungal Pump Inhibitors · compound_name857233Mitochondrial Fusion · compound_name
- MolClass ID
- 26885
- InChIKey
- OHQGMFPFXJCCPW-UHFFFAOYSA-N
- Canonical SMILES
- C1CN(CCO1)c3nc2nonc2n4nnnc34
- Standard InChI
- InChI=1S/C8H8N8O2/c1-3-17-4-2-15(1)7-8-10-13-14-16(8)6-5(9-7)11-18-12-6/h1-4H2
- Stored Murcko scaffold
- n1nc2c(nc3nonc3n2n1)N4CCOCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.785
- 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 · 857233
Mitochondrial Fusion
Dataset #19 · 857233