Molecule card · MolClass #27567
17408863
17408863: 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
- 17408863Antifungal Pump Inhibitors · compound_name17408863Mitochondrial Fusion · compound_name
- MolClass ID
- 27567
- InChIKey
- BKIARJNCNNZORY-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(ncnc1Cl)N2CCOCC2
- Standard InChI
- InChI=1S/C8H11ClN4O/c9-7-6(10)8(12-5-11-7)13-1-3-14-4-2-13/h5H,1-4,10H2
- Stored Murcko scaffold
- n1cnc(cc1)N2CCOCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.652 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.28
- 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 · 17408863
Mitochondrial Fusion
Dataset #19 · 17408863