Molecule card · MolClass #28850
4262286
4262286: 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
- 4262286Antifungal Pump Inhibitors · compound_name4262286Mitochondrial Fusion · compound_name
- MolClass ID
- 28850
- InChIKey
- QEYFFMDYQZEMHH-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN2C(=O)N=C(N=C12)N3CCCCC3
- Standard InChI
- InChI=1S/C12H19N5O/c1-2-15-8-9-17-11(15)13-10(14-12(17)18)16-6-4-3-5-7-16/h2-9H2,1H3
- Stored Murcko scaffold
- N=1[CH]N2C(=NC1N3CCCCC3)NCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.536
- 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 · 4262286
Mitochondrial Fusion
Dataset #19 · 4262286