Molecule card · MolClass #27689
24791885
24791885: 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
- 24791885Antifungal Pump Inhibitors · compound_name24791885Mitochondrial Fusion · compound_name
- MolClass ID
- 27689
- InChIKey
- HQUNYAITJDMFAT-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(O)c1nc(NCCCO)ncc1N3C(=O)c4ccccc4(N=C23)
- Standard InChI
- InChI=1S/C18H14N6O3/c19-8-11-15(26)14-13(9-21-18(23-14)20-6-3-7-25)24-16(11)22-12-5-2-1-4-10(12)17(24)27/h1-2,4-5,9,25-26H,3,6-7H2,(H,20,21,23)
- Stored Murcko scaffold
- n1cnc2C=CC3=Nc4ccccc4[CH]N3c2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.416
- 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 · 24791885
Mitochondrial Fusion
Dataset #19 · 24791885