Molecule card · MolClass #31496
3711845
3711845: 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
- 3711845Antifungal Pump Inhibitors · compound_name3711845Mitochondrial Fusion · compound_name
- MolClass ID
- 31496
- InChIKey
- QHUAPXNQFIWSMH-UHFFFAOYSA-N
- Canonical SMILES
- CCc2nnc(O)n2(Cn1c(O)nnc1(CC))
- Standard InChI
- InChI=1S/C9H14N6O2/c1-3-6-10-12-8(16)14(6)5-15-7(4-2)11-13-9(15)17/h3-5H2,1-2H3,(H,12,16)(H,13,17)
- Stored Murcko scaffold
- n1ncn(c1)Cn2cnnc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.783
- 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 · 3711845
Mitochondrial Fusion
Dataset #19 · 3711845