Molecule card · MolClass #34944
22401256
22401256: 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
- 22401256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34944
- InChIKey
- AWYXHNREZVNEHP-DHRITJCHSA-N
- Canonical SMILES
- CC(C)n4cc(C=NNC(=O)COc2cccc1cccnc12)c3ccccc34
- Standard InChI
- InChI=1S/C23H22N4O2/c1-16(2)27-14-18(19-9-3-4-10-20(19)27)13-25-26-22(28)15-29-21-11-5-7-17-8-6-12-24-23(17)21/h3-14,16H,15H2,1-2H3,(H,26,28)/b25-13+
- Stored Murcko scaffold
- N(=Cc1c[nH]c2ccccc12)N[CH]COc3cccc4cccnc34
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.037
- 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 · 22401256