Molecule card · MolClass #34808
22414514
22414514: 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
- 22414514Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34808
- InChIKey
- YXFFAZSPDIXFRC-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)c1cccc2c(ccc3(c12))S(=O)(=O)N(c4ccc(cc4)OC)C(=O)c5cccnc5
- Standard InChI
- InChI=1S/C26H21N3O5S/c1-3-28-22-13-14-23(20-7-4-8-21(24(20)22)26(28)31)35(32,33)29(18-9-11-19(34-2)12-10-18)25(30)17-6-5-15-27-16-17/h4-16H,3H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]N(Sc2ccc3[N][CH]c4cccc2c34)c5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.625
- 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 · 22414514