Molecule card · MolClass #34122
849859
849859: 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
- 849859Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34122
- InChIKey
- JDOGXCVUNMACRF-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc2ccccc2(c1))N3CCCOC3
- Standard InChI
- InChI=1S/C14H15NO3S/c16-19(17,15-8-3-9-18-11-15)14-7-6-12-4-1-2-5-13(12)10-14/h1-2,4-7,10H,3,8-9,11H2
- Stored Murcko scaffold
- O1CN(Sc2ccc3ccccc3c2)CCC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.471
- 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 · 849859