Molecule card · MolClass #29792
4257511
4257511: 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
- 4257511Antifungal Pump Inhibitors · compound_name4257511Mitochondrial Fusion · compound_name
- MolClass ID
- 29792
- InChIKey
- ZLWUCLYSRCRWMO-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c2cn4N=C(CC(c1ccccc1)c4(c2N(C)C3(=O)))c5ccccc5
- Standard InChI
- InChI=1S/C23H20N4O2/c1-25-20-18(22(28)26(2)23(25)29)14-27-21(20)17(15-9-5-3-6-10-15)13-19(24-27)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(c1)cn3N=C(c4ccccc4)CC(c5ccccc5)c23
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
- 5
- 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
- 57.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.559
- 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 · 4257511
Mitochondrial Fusion
Dataset #19 · 4257511