Molecule card · MolClass #26431
24813661
24813661: 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
- 24813661Antifungal Pump Inhibitors · compound_name24813661Mitochondrial Fusion · compound_name
- MolClass ID
- 26431
- InChIKey
- JOZUSGLYPYFKLY-UHFFFAOYSA-N
- Canonical SMILES
- CC=1NC2(O)(c3ccccc3(C(=O)C2(O)(C=1(C#N))))
- Standard InChI
- InChI=1S/C13H10N2O3/c1-7-10(6-14)12(17)11(16)8-4-2-3-5-9(8)13(12,18)15-7/h2-5,15,17-18H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]C3C=CNC23
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.715
- 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 · 24813661
Mitochondrial Fusion
Dataset #19 · 24813661