Molecule card · MolClass #31479
24818465
24818465: 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
- 24818465Antifungal Pump Inhibitors · compound_name24818465Mitochondrial Fusion · compound_name
- MolClass ID
- 31479
- InChIKey
- RGIMXAODPMCNFE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccnc(c1(C#N))n2cccc2(C#N)
- Standard InChI
- InChI=1S/C12H8N4O/c1-17-11-4-5-15-12(10(11)8-14)16-6-2-3-9(16)7-13/h2-6H,1H3
- Stored Murcko scaffold
- n1ccccc1-n2cccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.539
- 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 · 24818465
Mitochondrial Fusion
Dataset #19 · 24818465