Molecule card · MolClass #28414
26728240
26728240: 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
- 26728240Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28414
- InChIKey
- PWFDYCKNIHDSOU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CN(Cc1ccccc1)c3cc(C)nn3(C2(=O))
- Standard InChI
- InChI=1S/C17H17N3O3/c1-3-23-17(22)14-11-19(10-13-7-5-4-6-8-13)15-9-12(2)18-20(15)16(14)21/h4-9,11H,3,10H2,1-2H3
- Stored Murcko scaffold
- n1ccc2n1[CH]C=CN2Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.332
- 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 · 26728240