Molecule card · MolClass #33940
24785684
24785684: 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
- 24785684Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33940
- InChIKey
- ILEDDNZAPFCDBH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1c2ncc(cn2)CN4CCN(C3CCCC3)C(CCO)C4
- Standard InChI
- InChI=1S/C23H32N4O/c1-18-6-2-5-9-22(18)23-24-14-19(15-25-23)16-26-11-12-27(20-7-3-4-8-20)21(17-26)10-13-28/h2,5-6,9,14-15,20-21,28H,3-4,7-8,10-13,16-17H2,1H3
- Stored Murcko scaffold
- n1cc(cnc1-c2ccccc2)CN3CCN(CC3)C4CCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.534
- 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 · 24785684