Molecule card · MolClass #26760
22412159
22412159: 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
- 22412159Antifungal Pump Inhibitors · compound_name22412159Mitochondrial Fusion · compound_name
- MolClass ID
- 26760
- InChIKey
- VWJBVELKWXSOTI-UHFFFAOYSA-N
- Canonical SMILES
- CCN(C(C)=O)N(CC)c1nc(NC(C)C)nc(n1)Cl
- Standard InChI
- InChI=1S/C12H21ClN6O/c1-6-18(9(5)20)19(7-2)12-16-10(13)15-11(17-12)14-8(3)4/h8H,6-7H2,1-5H3,(H,14,15,16,17)
- Stored Murcko scaffold
- n1cncnc1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.37
- 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 · 22412159
Mitochondrial Fusion
Dataset #19 · 22412159