Molecule card · MolClass #28269
7967783
7967783: 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
- 7967783Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28269
- InChIKey
- JWHURUMENGNVQC-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccccc3(CC2=C(O)N=C1N(CCCS1)C2(=O))
- Standard InChI
- InChI=1S/C14H14N2O3S/c17-11-5-2-1-4-9(11)8-10-12(18)15-14-16(13(10)19)6-3-7-20-14/h1-2,4-5,17-18H,3,6-8H2
- Stored Murcko scaffold
- N=1C=C([CH]N2C1SCCC2)Cc3ccccc3
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.
- 14736188#39856
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.388
- 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 · 7967783