Molecule card · MolClass #29488
7972466
7972466: 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
- 7972466Antifungal Pump Inhibitors · compound_name7972466Mitochondrial Fusion · compound_name
- MolClass ID
- 29488
- InChIKey
- AKDZAYIELVVQEP-CXUHLZMHSA-N
- Canonical SMILES
- CCOC(=O)c1c2CCCn2(c(C#N)c1(N=CN(C)C))
- Standard InChI
- InChI=1S/C14H18N4O2/c1-4-20-14(19)12-10-6-5-7-18(10)11(8-15)13(12)16-9-17(2)3/h9H,4-7H2,1-3H3/b16-9+
- Stored Murcko scaffold
- c1cc2n(c1)CCC2
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.
- 7975690#36995
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.61
- 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 · 7972466
Mitochondrial Fusion
Dataset #19 · 7972466