Molecule card · MolClass #26821
17504299
17504299: 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
- 17504299Antifungal Pump Inhibitors · compound_name17504299Mitochondrial Fusion · compound_name
- MolClass ID
- 26821
- InChIKey
- SAVZVCQSGWXFMY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2n[n+](CC(=O)c1ccc(cc1Cl)Cl)c(C)n2(N)
- Standard InChI
- InChI=1S/C12H13Cl2N4O/c1-7-16-17(8(2)18(7)15)6-12(19)10-4-3-9(13)5-11(10)14/h3-5H,6,15H2,1-2H3/q+1
- Stored Murcko scaffold
- n1c[nH]c[n+]1C[CH]c2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.684
- 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 · 17504299
Mitochondrial Fusion
Dataset #19 · 17504299