Molecule card · MolClass #35084
17504912
17504912: 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
- 17504912Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35084
- InChIKey
- PQVVKRMQPSEQIH-QINSGFPZSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(o1)c2ccc(cc2)S(N)(=O)=O)C(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C20H15N3O4S/c21-13-15(20(24)23-16-4-2-1-3-5-16)12-17-8-11-19(27-17)14-6-9-18(10-7-14)28(22,25)26/h1-12H,(H,23,24)(H2,22,25,26)/b15-12-
- Stored Murcko scaffold
- o1c(C=C[CH]Nc2ccccc2)ccc1-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.018
- 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 · 17504912