Molecule card · MolClass #28294
843979
843979: 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
- 843979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28294
- InChIKey
- JBUXEBPUQKICEF-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3c1CCCCc1c(NCCN2CCOCC2)n4c5ccccc5(nc34)
- Standard InChI
- InChI=1S/C22H25N5O/c23-15-18-16-5-1-2-6-17(16)21(24-9-10-26-11-13-28-14-12-26)27-20-8-4-3-7-19(20)25-22(18)27/h3-4,7-8,24H,1-2,5-6,9-14H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1cc4c(c3NCCN5CCOCC5)CCCC4
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
- 5
- 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
- 65.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.089
- 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 · 843979