Molecule card · MolClass #32892
57261312
57261312: 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
- 57261312Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32892
- InChIKey
- BNIBHCXJKOWOPS-UHFFFAOYSA-N
- Canonical SMILES
- COCC(C)n4c(C)cc(C(=O)CN3c2cccc1cccc(c12)S3(=O)(=O))c4(C)
- Standard InChI
- InChI=1S/C22H24N2O4S/c1-14-11-18(16(3)24(14)15(2)13-28-4)20(25)12-23-19-9-5-7-17-8-6-10-21(22(17)19)29(23,26)27/h5-11,15H,12-13H2,1-4H3
- Stored Murcko scaffold
- S1c2cccc3cccc(c23)N1C[CH]c4cc[nH]c4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.764
- 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 · 57261312