Molecule card · MolClass #28864
22413348
22413348: 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
- 22413348Antifungal Pump Inhibitors · compound_name22413348Mitochondrial Fusion · compound_name
- MolClass ID
- 28864
- InChIKey
- IUJMXPCIMICTJN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NNC=1CC(C)N(C)c2ccccc2(N=1)
- Standard InChI
- InChI=1S/C13H18N4O/c1-9-8-13(16-15-10(2)18)14-11-6-4-5-7-12(11)17(9)3/h4-7,9H,8H2,1-3H3,(H,14,16)(H,15,18)
- Stored Murcko scaffold
- N1=CCCNc2ccccc12
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.
- 24794351#36364
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.023
- 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 · 22413348
Mitochondrial Fusion
Dataset #19 · 22413348