Molecule card · MolClass #27607
49646188
49646188: 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
- 49646188Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27607
- InChIKey
- JNZBTPZSMODXSL-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3cc[n+]c(Cc1cc(OC)c(cc1S(=O)(=O)[O-])OC)c3(cc2(OC))
- Standard InChI
- InChI=1S/C20H21NO7S/c1-25-16-8-12-5-6-21-15(14(12)10-18(16)27-3)7-13-9-17(26-2)19(28-4)11-20(13)29(22,23)24/h5-6,8-11H,7H2,1-4H3,(H,22,23,24)
- Stored Murcko scaffold
- c1ccc(cc1)Cc2[nH+]ccc3ccccc32
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 116.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.904
- 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 · 49646188