Molecule card · MolClass #31033
49720113
49720113: 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
- 49720113Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31033
- InChIKey
- FYZNVVJAVPPUMU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n4nnnc4(CNC(=O)C2CC(=O)N(C2)c3ccccc3)
- Standard InChI
- InChI=1S/C21H22N6O2/c1-14-8-9-18(10-15(14)2)27-19(23-24-25-27)12-22-21(29)16-11-20(28)26(13-16)17-6-4-3-5-7-17/h3-10,16H,11-13H2,1-2H3,(H,22,29)
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)CN[CH]C3C[CH]N(c4ccccc4)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.586
- 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 · 49720113