Molecule card · MolClass #34887
22406624
22406624: 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
- 22406624Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34887
- InChIKey
- JGXXQTRLLHFDIL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)CSc1ccc2ccccc2(c1))NC3CCCC3
- Standard InChI
- InChI=1S/C19H21NO3S/c21-18(20-16-7-3-4-8-16)12-23-19(22)13-24-17-10-9-14-5-1-2-6-15(14)11-17/h1-2,5-6,9-11,16H,3-4,7-8,12-13H2,(H,20,21)
- Stored Murcko scaffold
- O([CH]CSc1ccc2ccccc2c1)C[CH]NC3CCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.899
- 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 · 22406624