Molecule card · MolClass #35002
17511476
17511476: 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
- 17511476Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35002
- InChIKey
- YMZCUAVAHLJASG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1S(=O)(=O)Nc2nc5ccccc5(nc2N3CCc4ccccc4(C3))
- Standard InChI
- InChI=1S/C24H22N4O2S/c1-17-8-2-7-13-22(17)31(29,30)27-23-24(26-21-12-6-5-11-20(21)25-23)28-15-14-18-9-3-4-10-19(18)16-28/h2-13H,14-16H2,1H3,(H,25,27)
- Stored Murcko scaffold
- n1c2ccccc2nc(c1NSc3ccccc3)N4Cc5ccccc5CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.222
- 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 · 17511476