Molecule card · MolClass #35277
14735824
14735824: 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
- 14735824Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35277
- InChIKey
- QTLJYLSHDBNWIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C(Cc1ccccc1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C21H24N2O5S/c24-20(22-19(21(25)26)15-16-7-3-1-4-8-16)17-9-11-18(12-10-17)29(27,28)23-13-5-2-6-14-23/h1,3-4,7-12,19H,2,5-6,13-15H2,(H,22,24)(H,25,26)
- Stored Murcko scaffold
- S(c1ccc(cc1)[CH]NCCc2ccccc2)N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.566
- 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 · 14735824