Molecule card · MolClass #33299
24809829
24809829: 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
- 24809829Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33299
- InChIKey
- JLKRBWJEVMIQHP-UHFFFAOYSA-N
- Canonical SMILES
- CC=3N=C1CCCC(O)=C1C(c2ccsc2)C=3C(=O)OCC4CCCO4
- Standard InChI
- InChI=1S/C20H23NO4S/c1-12-17(20(23)25-10-14-4-3-8-24-14)18(13-7-9-26-11-13)19-15(21-12)5-2-6-16(19)22/h7,9,11,14,18,22H,2-6,8,10H2,1H3
- Stored Murcko scaffold
- N=1C=C([CH]OCC2OCCC2)C(c3cscc3)C4=CCCCC14
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.713
- 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 · 24809829