Molecule card · MolClass #33701
24818840
24818840: 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
- 24818840Antifungal Pump Inhibitors · compound_name24818840Mitochondrial Fusion · compound_name
- MolClass ID
- 33701
- InChIKey
- CGFNVHPAVWOKMC-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc(c1cnn(C)c1(N))n4(Cc2ccc3OCOc3(c2))
- Standard InChI
- InChI=1S/C15H16N6O2/c1-9-18-19-15(11-6-17-20(2)14(11)16)21(9)7-10-3-4-12-13(5-10)23-8-22-12/h3-6H,7-8,16H2,1-2H3
- Stored Murcko scaffold
- n1nc(-c2cn[nH]c2)n(c1)Cc3ccc4OCOc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.909
- 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 · 24818840
Mitochondrial Fusion
Dataset #19 · 24818840