Molecule card · MolClass #28074
22411925
22411925: 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
- 22411925Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28074
- InChIKey
- ATBIVZVSVDEFCL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCCC(=O)c1sc2n3cccc3
- Standard InChI
- InChI=1S/C15H15NO3S/c1-2-19-15(18)12-10-6-5-7-11(17)13(10)20-14(12)16-8-3-4-9-16/h3-4,8-9H,2,5-7H2,1H3
- Stored Murcko scaffold
- s1c2[CH]CCCc2cc1-n3cccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.082
- 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 · 22411925