Molecule card · MolClass #35525
26724289
26724289: 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
- 26724289Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35525
- InChIKey
- YDXRZROKVHJODW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1SCC(=O)Nc2cc(ccc2N3CCOCC3)S(=O)(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C23H29N3O5S2/c1-18-4-2-3-5-22(18)32-17-23(27)24-20-16-19(33(28,29)26-10-14-31-15-11-26)6-7-21(20)25-8-12-30-13-9-25/h2-7,16H,8-15,17H2,1H3,(H,24,27)
- Stored Murcko scaffold
- O1CCN(Sc2ccc(c(c2)N[CH]CSc3ccccc3)N4CCOCC4)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 491.627 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.08
- 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 · 26724289