Molecule card · MolClass #29241
14736978
14736978: 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
- 14736978Antifungal Pump Inhibitors · compound_name14736978Mitochondrial Fusion · compound_name
- MolClass ID
- 29241
- InChIKey
- JARDXKIBQBFSOC-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)C1CC=C(CC1)CN2CCC(O)CC2
- Standard InChI
- InChI=1S/C15H25NO/c1-12(2)14-5-3-13(4-6-14)11-16-9-7-15(17)8-10-16/h3,14-15,17H,1,4-11H2,2H3
- Stored Murcko scaffold
- C1=C(CN2CCCCC2)CCCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.244
- 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 · 14736978
Mitochondrial Fusion
Dataset #19 · 14736978