Molecule card · MolClass #32295
26728594
26728594: 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
- 26728594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32295
- InChIKey
- AVCBHQIZGYKEFO-UHFFFAOYSA-N
- Canonical SMILES
- CC1c3ccsc3(CCN1S(=O)(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C14H15NO2S2/c1-11-13-8-10-18-14(13)7-9-15(11)19(16,17)12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3
- Stored Murcko scaffold
- s1ccc2c1CCN(Sc3ccccc3)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.405
- 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 · 26728594