Molecule card · MolClass #33691
24826052
24826052: 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
- 24826052Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33691
- InChIKey
- MLOMVWWYEYDURQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)C=2C(=O)CC(C)(C)CC=2(Nc1ccc(N)cc1)
- Standard InChI
- InChI=1S/C19H26N2O2/c1-4-5-6-16(22)18-15(11-19(2,3)12-17(18)23)21-14-9-7-13(20)8-10-14/h7-10,21H,4-6,11-12,20H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.711
- 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 · 24826052