Molecule card · MolClass #32298
22406904
22406904: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22406904Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32298
- InChIKey
- BHFINICAHGDZNX-SAPNQHFASA-N
- Canonical SMILES
- N#CCC(=O)NN=C2CCCCC2(C1CCCCC1)
- Standard InChI
- InChI=1S/C15H23N3O/c16-11-10-15(19)18-17-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h12-13H,1-10H2,(H,18,19)/b17-14+
- Stored Murcko scaffold
- [CH]1CCCCC1C2CCCCC2
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.
- 16953616#31297
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 65.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.528
- 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 · 22406904