Molecule card · MolClass #32936
49718985
49718985: 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
- 49718985Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32936
- InChIKey
- VEDYXJWODJCEPZ-UHFFFAOYSA-N
- Canonical SMILES
- COCCc1nc2ccc(cc2(o1))C(=O)N(C)Cc3cccc(c3)n4cccn4
- Standard InChI
- InChI=1S/C22H22N4O3/c1-25(15-16-5-3-6-18(13-16)26-11-4-10-23-26)22(27)17-7-8-19-20(14-17)29-21(24-19)9-12-28-2/h3-8,10-11,13-14H,9,12,15H2,1-2H3
- Stored Murcko scaffold
- n1coc2cc([CH][N]Cc3cccc(c3)-n4nccc4)ccc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.481
- 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 · 49718985