Molecule card · MolClass #35195
17403665
17403665: 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
- 17403665Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35195
- InChIKey
- AQUFGDHBRGGNLS-HMMYKYKNSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4ccc(C=C(C#N)C(=O)Nc3cc(C)nn3(c2ccccc2))o4
- Standard InChI
- InChI=1S/C25H20N4O2/c1-17-8-10-19(11-9-17)23-13-12-22(31-23)15-20(16-26)25(30)27-24-14-18(2)28-29(24)21-6-4-3-5-7-21/h3-15H,1-2H3,(H,27,30)/b20-15+
- Stored Murcko scaffold
- n1ccc(N[CH]C=Cc2oc(cc2)-c3ccccc3)n1-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.81
- 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 · 17403665