Molecule card · MolClass #33547
4259854
4259854: 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
- 4259854Antifungal Pump Inhibitors · compound_name4259854Mitochondrial Fusion · compound_name
- MolClass ID
- 33547
- InChIKey
- IPCWYXAIQSTRTG-UHFFFAOYSA-N
- Canonical SMILES
- CC2C1C(C)N(C)C(=O)N(C)C1N(C)C(=O)N2(C)
- Standard InChI
- InChI=1S/C12H22N4O2/c1-7-9-8(2)14(4)12(18)16(6)10(9)15(5)11(17)13(7)3/h7-10H,1-6H3
- Stored Murcko scaffold
- [N]1[CH][N]C2[N][CH][N]CC2C1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.036
- 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 · 4259854
Mitochondrial Fusion
Dataset #19 · 4259854