Molecule card · MolClass #29428
22414817
22414817: 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
- 22414817Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29428
- InChIKey
- INZXOUIJUWOAQI-UHFFFAOYSA-O
- Canonical SMILES
- CCCCCCCC[n+]1cccc(c1)C(=O)N3C(C)C(C)Nc2nc(N)nc(O)c23
- Standard InChI
- InChI=1S/C22H32N6O2/c1-4-5-6-7-8-9-12-27-13-10-11-17(14-27)21(30)28-16(3)15(2)24-19-18(28)20(29)26-22(23)25-19/h10-11,13-16H,4-9,12H2,1-3H3,(H3-,23,24,25,26,29)/p+1
- Stored Murcko scaffold
- n1cnc2NCCN([CH]c3ccc[nH+]c3)c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.004
- 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 · 22414817