Molecule card · MolClass #33930
49649531
49649531: 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
- 49649531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33930
- InChIKey
- FFCAJDQNIVLIKR-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC(=O)CCc3c(C)nc2c(c(C)nn2(c1ccc(C)cc1))c3(C)
- Standard InChI
- InChI=1S/C22H28N4O2/c1-14-6-8-18(9-7-14)26-22-21(17(4)25-26)15(2)19(16(3)24-22)10-11-20(27)23-12-13-28-5/h6-9H,10-13H2,1-5H3,(H,23,27)
- Stored Murcko scaffold
- n1cccc2cnn(-c3ccccc3)c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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 · 49649531