Molecule card · MolClass #29568
24821613
24821613: 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
- 24821613Antifungal Pump Inhibitors · compound_name24821613Mitochondrial Fusion · compound_name
- MolClass ID
- 29568
- InChIKey
- YXQXAWJQVNVWHG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(Cc1ccccc1)c2ccnc3nc(N)nn23
- Standard InChI
- InChI=1S/C16H17N5O2/c1-2-23-14(22)12(10-11-6-4-3-5-7-11)13-8-9-18-16-19-15(17)20-21(13)16/h3-9,12H,2,10H2,1H3,(H2,17,20)
- Stored Murcko scaffold
- n1cnn2c1nccc2CCc3ccccc3
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.
- 24821652#47302
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.267
- 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 · 24821613
Mitochondrial Fusion
Dataset #19 · 24821613