Molecule card · MolClass #25813
17508507
17508507: 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
- 17508507Antifungal Pump Inhibitors · compound_name17508507Mitochondrial Fusion · compound_name
- MolClass ID
- 25813
- InChIKey
- WFYRTMMCIGPRMC-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]1(CCCC1)C3CCC2CCC3(C2(O))
- Standard InChI
- InChI=1S/C13H24NO/c1-14(8-2-3-9-14)12-7-5-10-4-6-11(12)13(10)15/h10-13,15H,2-9H2,1H3/q+1
- Stored Murcko scaffold
- C1CC[NH+](C1)C2CCC3CCC2C3
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.
- 14736483#25554
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.219
- 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 · 17508507
Mitochondrial Fusion
Dataset #19 · 17508507