Molecule card · MolClass #28506
4261922
4261922: 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
- 4261922Antifungal Pump Inhibitors · compound_name4261922Mitochondrial Fusion · compound_name
- MolClass ID
- 28506
- InChIKey
- GBQFGTMHMNNSMD-UHFFFAOYSA-N
- Canonical SMILES
- CCCCc2c(O)nc3nc1ccccc1n3(c2(O))
- Standard InChI
- InChI=1S/C14H15N3O2/c1-2-3-6-9-12(18)16-14-15-10-7-4-5-8-11(10)17(14)13(9)19/h4-5,7-8,19H,2-3,6H2,1H3,(H,15,16,18)
- Stored Murcko scaffold
- n1cccn2c1nc3ccccc32
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
- 4
- 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
- 70.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.719
- 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 · 4261922
Mitochondrial Fusion
Dataset #19 · 4261922