Molecule card · MolClass #29780
26724978
26724978: 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
- 26724978Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29780
- InChIKey
- SHHHVQSSWOIPML-SPUZQDLCSA-N
- Canonical SMILES
- COC(=O)C4CC1CCC(O)CC1N4(Cc3ccccc3(OC(=O)c2cccs2))
- Standard InChI
- InChI=1S/C22H25NO5S/c1-27-21(25)18-11-14-8-9-16(24)12-17(14)23(18)13-15-5-2-3-6-19(15)28-22(26)20-7-4-10-29-20/h2-7,10,14,16-18,24H,8-9,11-13H2,1H3/t14-,16+,17-,18+/m1/s1
- Stored Murcko scaffold
- O([CH]c1sccc1)c2ccccc2CN3CCC4CCCCC34
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
- 104.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.752
- 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 · 26724978