Molecule card · MolClass #35529
85268392
85268392: 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
- 85268392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35529
- InChIKey
- YLIMDHPVHSKYIS-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(NC(=O)COC(=O)CC2CC1CCC2(C1)))S(=O)(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C22H30N2O7S/c1-29-20-5-4-18(32(27,28)24-6-8-30-9-7-24)13-19(20)23-21(25)14-31-22(26)12-17-11-15-2-3-16(17)10-15/h4-5,13,15-17H,2-3,6-12,14H2,1H3,(H,23,25)
- Stored Murcko scaffold
- O([CH]CC1CC2CCC1C2)C[CH]Nc3cccc(SN4CCOCC4)c3
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
- 8
- 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
- 466.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.386
- 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 · 85268392