Molecule card · MolClass #33674
26730862
26730862: 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
- 26730862Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33674
- InChIKey
- FQAMXRLXFDDMGI-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)c3c2c1ccccc1N(C)S(=O)(=O)c2c(SC)s3
- Standard InChI
- InChI=1S/C15H16N2O3S3/c1-16(2)14(18)12-11-9-7-5-6-8-10(9)17(3)23(19,20)13(11)15(21-4)22-12/h5-8H,1-4H3
- Stored Murcko scaffold
- s1cc2SNc3ccccc3-c2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.498 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.694
- 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 · 26730862