Molecule card · MolClass #33258
26726240
26726240: 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
- 26726240Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33258
- InChIKey
- IYMYGNAIJFDSCS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(=O)NC3=C(c1ccccc1)C(=O)C(C)=NN3(c2ccccc2)
- Standard InChI
- InChI=1S/C21H21N3O2/c1-14(2)21(26)22-20-18(16-10-6-4-7-11-16)19(25)15(3)23-24(20)17-12-8-5-9-13-17/h4-14H,1-3H3,(H,22,26)
- Stored Murcko scaffold
- N1=C[CH]C(=CN1c2ccccc2)c3ccccc3
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.
- 17505877#40846
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.108
- 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 · 26726240