Molecule card · MolClass #34386
49667635
49667635: 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
- 49667635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34386
- InChIKey
- JAFLQWHWQRSYEK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)N4C(N)=C(C#N)C(c1ccc2OCOc2(c1))C=3C(=O)CCCC=34
- Standard InChI
- InChI=1S/C19H20N4O3/c1-22(2)23-13-4-3-5-14(24)18(13)17(12(9-20)19(23)21)11-6-7-15-16(8-11)26-10-25-15/h6-8,17H,3-5,10,21H2,1-2H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C3C=CNC4=C3[CH]CCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.161
- 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 · 49667635