Molecule card · MolClass #30462
26726277
26726277: 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
- 26726277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30462
- InChIKey
- BKUSPAWVPHUXGK-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(CC3NC(N(c1cccc(c1)Br)C3(C2))=S)
- Standard InChI
- InChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
- Stored Murcko scaffold
- S1CC2N[CH]N(c3ccccc3)C2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.576
- 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 · 26726277