Molecule card · MolClass #26519
24817771
24817771: 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
- 24817771Antifungal Pump Inhibitors · compound_name24817771Mitochondrial Fusion · compound_name
- MolClass ID
- 26519
- InChIKey
- SOOYMAVLCBLUTN-UHFFFAOYSA-N
- Canonical SMILES
- CCN1C(C#N)=C(C#N)N=C(C)CC1(C)(C)
- Standard InChI
- InChI=1S/C12H16N4/c1-5-16-11(8-14)10(7-13)15-9(2)6-12(16,3)4/h5-6H2,1-4H3
- Stored Murcko scaffold
- N=1C=CNCCC1
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.
- 24824453#35645
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.52
- 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 · 24817771
Mitochondrial Fusion
Dataset #19 · 24817771