Molecule card · MolClass #28244
4248534
4248534: 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
- 4248534Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28244
- InChIKey
- BYPPEWDMNKAYIV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN2C(=O)Nc1ccsc1C2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C13H9N3O3S/c17-11(8-4-2-1-3-5-8)15-16-12(18)10-9(6-7-20-10)14-13(16)19/h1-7H,(H,14,19)(H,15,17)
- Stored Murcko scaffold
- s1ccc2N[CH]N([CH]c12)N[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.041
- 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 · 4248534