Molecule card · MolClass #28852
49666461
49666461: 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
- 49666461Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28852
- InChIKey
- UKQUHOKXELTOTE-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCC(C1)n3nccc3(c2ccccc2))
- Standard InChI
- InChI=1S/C13H14N2O2S/c16-18(17)9-7-12(10-18)15-13(6-8-14-15)11-4-2-1-3-5-11/h1-6,8,12H,7,9-10H2
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)n1C3CSCC3
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
- 60.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.485
- 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 · 49666461