Molecule card · MolClass #26504
24826783
24826783: 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
- 24826783Antifungal Pump Inhibitors · compound_name24826783Mitochondrial Fusion · compound_name
- MolClass ID
- 26504
- InChIKey
- ABXPLSSVXWMCDS-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3c(C)cc1nncn1c3(c2)
- Standard InChI
- InChI=1S/C12H11N3O/c1-8-5-12-14-13-7-15(12)11-6-9(16-2)3-4-10(8)11/h3-7H,1-2H3
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.867
- 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 · 24826783
Mitochondrial Fusion
Dataset #19 · 24826783