Molecule card · MolClass #35527
22411559
22411559: 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
- 22411559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35527
- InChIKey
- SZCUXBKNXVCOJR-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(OC)c(cc3(NS(=O)(=O)c1ccc(c(c1)C(=O)OC(C)C(=O)N2CCCC2)Cl))Cl
- Standard InChI
- InChI=1S/C22H24Cl2N2O7S/c1-13(21(27)26-8-4-5-9-26)33-22(28)15-10-14(6-7-16(15)23)34(29,30)25-18-11-17(24)19(31-2)12-20(18)32-3/h6-7,10-13,25H,4-5,8-9H2,1-3H3
- Stored Murcko scaffold
- O([CH]c1cccc(SNc2ccccc2)c1)C[CH]N3CCCC3
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 531.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.071
- 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 · 22411559