Molecule card · MolClass #27250
26671646
26671646: 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
- 26671646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27250
- InChIKey
- AKDOOCKFYTWJRI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC(=O)C2C1CCCCC12)C3=COC(=O)C(=C3)Br
- Standard InChI
- InChI=1S/C14H15BrN2O4/c15-10-5-7(6-21-14(10)20)12(18)16-17-13(19)11-8-3-1-2-4-9(8)11/h5-6,8-9,11H,1-4H2,(H,16,18)(H,17,19)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]NN[CH]C2C3CCCCC23
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.184 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.392
- 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 · 26671646