Molecule card · MolClass #31966
4255392
4255392: 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
- 4255392Antifungal Pump Inhibitors · compound_name4255392Mitochondrial Fusion · compound_name
- MolClass ID
- 31966
- InChIKey
- XPPWOFVVNDFVPR-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)N(C)C1(CCCC1)c4nnnn4(CCOC(=O)Nc3cccc2ccccc23)
- Standard InChI
- InChI=1S/C23H28N6O4/c1-28(20(30)16-32-2)23(12-5-6-13-23)21-25-26-27-29(21)14-15-33-22(31)24-19-11-7-9-17-8-3-4-10-18(17)19/h3-4,7-11H,5-6,12-16H2,1-2H3,(H,24,31)
- Stored Murcko scaffold
- n1nc(n(n1)CCO[CH]Nc2cccc3ccccc32)C4CCCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.757
- 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 · 4255392
Mitochondrial Fusion
Dataset #19 · 4255392