Molecule card · MolClass #30351
49828391
49828391: 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
- 49828391Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30351
- InChIKey
- MHRYOIPZKPBCHJ-ICFOKQHNSA-N
- Canonical SMILES
- CC(C)CNC(=O)C(C#N)=C3N=C(NC(=O)c1ccco1)c2ccccc23
- Standard InChI
- InChI=1S/C20H18N4O3/c1-12(2)11-22-19(25)15(10-21)17-13-6-3-4-7-14(13)18(23-17)24-20(26)16-8-5-9-27-16/h3-9,12H,11H2,1-2H3,(H,22,25)(H,23,24,26)/b17-15-
- Stored Murcko scaffold
- N=1[CH]c2ccccc2C1N[CH]c3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.071
- 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 · 49828391