Molecule card · MolClass #33999
4251907
4251907: 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
- 4251907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33999
- InChIKey
- SXPOYFMLXFUVSN-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccccc1n2c(N)c4c(C)nnc4(nc2SCC(=O)Nc3ccc(CC)cc3)
- Standard InChI
- InChI=1S/C24H26N6O2S/c1-4-16-10-12-17(13-11-16)26-20(31)14-33-24-27-23-21(15(3)28-29-23)22(25)30(24)18-8-6-7-9-19(18)32-5-2/h6-13H,4-5,14,25H2,1-3H3,(H,26,31)
- Stored Murcko scaffold
- n1nc-2nc(SC[CH]Nc3ccccc3)n(cc2c1)-c4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.242
- 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 · 4251907