Molecule card · MolClass #30015
859179
859179: 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
- 859179Antifungal Pump Inhibitors · compound_name859179Mitochondrial Fusion · compound_name
- MolClass ID
- 30015
- InChIKey
- QKPPCRWFQGEZAL-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)N(C)c1nncnc1(C(=O)NC)
- Standard InChI
- InChI=1S/C11H18N6O2/c1-4-5-6-13-11(19)17(3)9-8(10(18)12-2)14-7-15-16-9/h7H,4-6H2,1-3H3,(H,12,18)(H,13,19)
- Stored Murcko scaffold
- n1nccnc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.493
- 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 · 859179
Mitochondrial Fusion
Dataset #19 · 859179