Molecule card · MolClass #25981
24831101
24831101: 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
- 24831101Antifungal Pump Inhibitors · compound_name24831101Mitochondrial Fusion · compound_name
- MolClass ID
- 25981
- InChIKey
- SXXRMQYCLUTFPO-UHFFFAOYSA-N
- Canonical SMILES
- COCCN2Cc1cc(O)n3c4ccccc4(nc3(c1C2(=N)))
- Standard InChI
- InChI=1S/C16H16N4O2/c1-22-7-6-19-9-10-8-13(21)20-12-5-3-2-4-11(12)18-16(20)14(10)15(19)17/h2-5,8,17,21H,6-7,9H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3ccc4c([CH]NC4)c13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.864
- 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 · 24831101
Mitochondrial Fusion
Dataset #19 · 24831101