Molecule card · MolClass #32448
16953653
16953653: 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
- 16953653Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32448
- InChIKey
- SWZHVFPFMUBXKZ-HMMYKYKNSA-N
- Canonical SMILES
- C=CCN4c1ccccc1N(C)C4(=C(C#N)C3=NS(=O)(=O)c2ccccc23)
- Standard InChI
- InChI=1S/C20H16N4O2S/c1-3-12-24-17-10-6-5-9-16(17)23(2)20(24)15(13-21)19-14-8-4-7-11-18(14)27(25,26)22-19/h3-11H,1,12H2,2H3/b20-15+
- Stored Murcko scaffold
- n1sc2ccccc2c1C=C3Nc4ccccc4N3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.135
- 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 · 16953653