Molecule card · MolClass #26313
22402881
22402881: 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
- 22402881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26313
- InChIKey
- UHGHYNSIIDJUMF-UHFFFAOYSA-O
- Canonical SMILES
- Cc4[n+]csc4(CCOC(=O)C3C1CC2CC(C1)CC3(C2))
- Standard InChI
- InChI=1S/C17H23NO2S/c1-10-15(21-9-18-10)2-3-20-17(19)16-13-5-11-4-12(7-13)8-14(16)6-11/h9,11-14,16H,2-8H2,1H3/p+1
- Stored Murcko scaffold
- O([CH]C1C2CC3CC(C2)CC1C3)CCc4sc[nH+]c4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.949
- 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 · 22402881