Molecule card · MolClass #26425
22414301
22414301: 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
- 22414301Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26425
- InChIKey
- AUIBALSAXQVABA-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CC3(C)(Nc1ccccc1N3(C(=N2)SC)))
- Standard InChI
- InChI=1S/C14H19N3S/c1-13(2)9-14(3)15-10-7-5-6-8-11(10)17(14)12(16-13)18-4/h5-8,15H,9H2,1-4H3
- Stored Murcko scaffold
- N1=CN2c3ccccc3NC2CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.756
- 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 · 22414301