Molecule card · MolClass #28618
14731311
14731311: 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
- 14731311Antifungal Pump Inhibitors · compound_name14731311Mitochondrial Fusion · compound_name
- MolClass ID
- 28618
- InChIKey
- UWOGKYPYXMSAKD-UHFFFAOYSA-N
- Canonical SMILES
- CCC1C(C)=Nn4c(NC1(=O))nc(c2ccccc2)c4(c3ccccc3)
- Standard InChI
- InChI=1S/C21H20N4O/c1-3-17-14(2)24-25-19(16-12-8-5-9-13-16)18(15-10-6-4-7-11-15)22-21(25)23-20(17)26/h4-13,17H,3H2,1-2H3,(H,22,23,26)
- Stored Murcko scaffold
- N1=CC[CH]Nc2nc(-c3ccccc3)c(-c4ccccc4)n12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.463
- 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 · 14731311
Mitochondrial Fusion
Dataset #19 · 14731311