Molecule card · MolClass #30661
24793447
24793447: 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
- 24793447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30661
- InChIKey
- AEIWZHYVLIGWLG-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cccc2c3(NC(=O)C2(O)(CC(=O)c1cccs1))
- Standard InChI
- InChI=1S/C16H15NO3S/c1-2-10-5-3-6-11-14(10)17-15(19)16(11,20)9-12(18)13-7-4-8-21-13/h3-8,20H,2,9H2,1H3,(H,17,19)
- Stored Murcko scaffold
- s1cccc1[CH]CC2[CH]Nc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.441
- 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 · 24793447