Molecule card · MolClass #34688
49672150
49672150: 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
- 49672150Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34688
- InChIKey
- SQWVDOXVLMBGIX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2cc(ccc2(c1))C(C)C(=O)Nc3cccc(c3)S(=O)(=O)N(C)C
- Standard InChI
- InChI=1S/C22H24N2O4S/c1-15(16-8-9-18-13-20(28-4)11-10-17(18)12-16)22(25)23-19-6-5-7-21(14-19)29(26,27)24(2)3/h5-15H,1-4H3,(H,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Cc2ccc3ccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.288
- 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 · 49672150