Molecule card · MolClass #27728
26667417
26667417: 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
- 26667417Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27728
- InChIKey
- CDPOFXVLELFQGF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c3cnn1c3(NC(CC1C(F)(F)F)c2ccc(cc2)Br))N4CCN5CCCC5(C4)
- Standard InChI
- InChI=1S/C21H23BrF3N5O/c22-14-5-3-13(4-6-14)17-10-18(21(23,24)25)30-19(27-17)16(11-26-30)20(31)29-9-8-28-7-1-2-15(28)12-29/h3-6,11,15,17-18,27H,1-2,7-10,12H2
- Stored Murcko scaffold
- n1cc([CH]N2CCN3CCCC3C2)c4NC(c5ccccc5)CCn14
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.37
- 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 · 26667417