Molecule card · MolClass #33447
24830871
24830871: 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
- 24830871Antifungal Pump Inhibitors · compound_name24830871Mitochondrial Fusion · compound_name
- MolClass ID
- 33447
- InChIKey
- RUNCWIJMJGUJAB-QINSGFPZSA-N
- Canonical SMILES
- CC1CCC(CC1)=NNC(=O)Cc2cccn2(C)
- Standard InChI
- InChI=1S/C14H21N3O/c1-11-5-7-12(8-6-11)15-16-14(18)10-13-4-3-9-17(13)2/h3-4,9,11H,5-8,10H2,1-2H3,(H,16,18)/b15-12-
- Stored Murcko scaffold
- N(N[CH]Cc1ccc[nH]1)=C2CCCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.627
- 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 · 24830871
Mitochondrial Fusion
Dataset #19 · 24830871