Molecule card · MolClass #33136
24785290
24785290: 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
- 24785290Antifungal Pump Inhibitors · compound_name24785290Mitochondrial Fusion · compound_name
- MolClass ID
- 33136
- InChIKey
- DJIMJRFGRUEVIN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cn2nc(C)cc2(NC(=O)c1cccnc1)
- Standard InChI
- InChI=1S/C14H16N4O3/c1-3-21-13(19)9-18-12(7-10(2)17-18)16-14(20)11-5-4-6-15-8-11/h4-8H,3,9H2,1-2H3,(H,16,20)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nc2ccn[nH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.115
- 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 · 24785290
Mitochondrial Fusion
Dataset #19 · 24785290