Molecule card · MolClass #34333
49680238
49680238: 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
- 49680238Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34333
- InChIKey
- HOSOYLASWSYYAN-QLKAYGNNSA-N
- Canonical SMILES
- O=C2CSC(N2(N=Cc1cc(c(O)c(c1)Br)Br))=S
- Standard InChI
- InChI=1S/C10H6Br2N2O2S2/c11-6-1-5(2-7(12)9(6)16)3-13-14-8(15)4-18-10(14)17/h1-3,16H,4H2/b13-3+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]SC[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.106 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.195
- 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 · 49680238