Molecule card · MolClass #31128
49646186
49646186: 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
- 49646186Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31128
- InChIKey
- BYSYCFBZEHCSAR-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c1ccccc1c2nnc(nc23)SCC(=O)Nc4cccc(O)c4
- Standard InChI
- InChI=1S/C18H15N5O2S/c1-23-14-8-3-2-7-13(14)16-17(23)20-18(22-21-16)26-10-15(25)19-11-5-4-6-12(24)9-11/h2-9,24H,10H2,1H3,(H,19,25)
- Stored Murcko scaffold
- n1nc2c(nc1SC[CH]Nc3ccccc3)[nH]c4ccccc24
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.427
- 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 · 49646186