Molecule card · MolClass #32614
22414441
22414441: 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
- 22414441Antifungal Pump Inhibitors · compound_name22414441Mitochondrial Fusion · compound_name
- MolClass ID
- 32614
- InChIKey
- NIBCANWBQBKMFI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C2OCCN3CCCCC23
- Standard InChI
- InChI=1S/C14H19NO/c1-2-6-12(7-3-1)14-13-8-4-5-9-15(13)10-11-16-14/h1-3,6-7,13-14H,4-5,8-11H2
- Stored Murcko scaffold
- O1CCN2CCCCC2C1c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.377
- 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 · 22414441
Mitochondrial Fusion
Dataset #19 · 22414441