Molecule card · MolClass #34863
22407562
22407562: 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
- 22407562Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34863
- InChIKey
- YKSQLLHFUDYIRZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)NC(=O)COC(=O)c3ccc4C(=O)c2ccccc2S(=O)(=O)c4(c3)
- Standard InChI
- InChI=1S/C25H21NO6S/c1-15(2)16-7-10-18(11-8-16)26-23(27)14-32-25(29)17-9-12-20-22(13-17)33(30,31)21-6-4-3-5-19(21)24(20)28/h3-13,15H,14H2,1-2H3,(H,26,27)
- Stored Murcko scaffold
- O([CH]c1ccc2[CH]c3ccccc3Sc2c1)C[CH]Nc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 22407562