Molecule card · MolClass #33149
26731388
26731388: 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
- 26731388Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33149
- InChIKey
- YRYLDBALBPBKPD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC2=Nc1c(cc(cc1Br)Br)C(=O)S2)c3ccco3
- Standard InChI
- InChI=1S/C13H6Br2N2O3S/c14-6-4-7-10(8(15)5-6)16-13(21-12(7)19)17-11(18)9-2-1-3-20-9/h1-5H,(H,16,17,18)
- Stored Murcko scaffold
- N1=C(S[CH]c2ccccc12)N[CH]c3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.072 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.849
- 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 · 26731388