Molecule card · MolClass #34093
24841019
24841019: 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
- 24841019Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34093
- InChIKey
- HSYQDFBBIQXQIR-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2C(=O)NC(=C(C#N)C12(CCCC1))SCC(=O)C3=Cc4ccccc4(OC3(=O))
- Standard InChI
- InChI=1S/C22H17N3O4S/c23-10-15-19(27)25-20(16(11-24)22(15)7-3-4-8-22)30-12-17(26)14-9-13-5-1-2-6-18(13)29-21(14)28/h1-2,5-6,9,15H,3-4,7-8,12H2,(H,25,27)
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)[CH]CSC3=CC4(C[CH]N3)CCCC4
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
- 145.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.779
- 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 · 24841019