Molecule card · MolClass #30322
24782184
24782184: 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
- 24782184Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30322
- InChIKey
- YUEXKJDBCVNPHX-HNNXBMFYSA-N
- Canonical SMILES
- COC(=O)C4CCCN4(Cc1c(nc2c(C)cccn12)C(=O)N3CCOCC3)
- Standard InChI
- InChI=1S/C20H26N4O4/c1-14-5-3-8-24-16(13-23-7-4-6-15(23)20(26)27-2)17(21-18(14)24)19(25)22-9-11-28-12-10-22/h3,5,8,15H,4,6-7,9-13H2,1-2H3/t15-/m0/s1
- Stored Murcko scaffold
- n1c([CH]N2CCOCC2)c(n3ccccc13)CN4CCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.458
- 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 · 24782184