Molecule card · MolClass #31245
26728263
26728263: 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
- 26728263Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31245
- InChIKey
- XWHBYXKZUUTJRO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1N=C3N(C(=O)C1(=O))c2ccccc2S3)c4cccs4
- Standard InChI
- InChI=1S/C15H9N3O3S2/c19-10(12-6-3-7-22-12)8-17-13(20)14(21)18-9-4-1-2-5-11(9)23-15(18)16-17/h1-7H,8H2
- Stored Murcko scaffold
- N1=C2Sc3ccccc3N2[CH][CH]N1C[CH]c4sccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.583
- 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 · 26728263