Molecule card · MolClass #29083
7966931
7966931: 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
- 7966931Antifungal Pump Inhibitors · compound_name7966931Mitochondrial Fusion · compound_name
- MolClass ID
- 29083
- InChIKey
- NZDONKWHQDMJRZ-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C1(CCCCC1)c3nnnn3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C15H20ClN5/c1-20(2)15(10-4-3-5-11-15)14-17-18-19-21(14)13-8-6-12(16)7-9-13/h6-9H,3-5,10-11H2,1-2H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3CCCCC3
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.
- 1982921#15088
- ZINC22438371#23595
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.74
- 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 · 7966931
Mitochondrial Fusion
Dataset #19 · 7966931