Molecule card · MolClass #27706
24783417
24783417: 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
- 24783417Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27706
- InChIKey
- MCQCYUGGVLLXFH-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1
- Standard InChI
- InChI=1S/C13H22N2O3/c1-9(16)4-5-12(18)15-14-10-6-11(17)8-13(2,3)7-10/h6,9,14,16H,4-5,7-8H2,1-3H3,(H,15,18)
- Stored Murcko scaffold
- C1=CCCC[CH]1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.27
- 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 · 24783417