Molecule card · MolClass #31294
26727559
26727559: 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
- 26727559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31294
- InChIKey
- RAAABKSMKFJUGA-GIJQJNRQSA-N
- Canonical SMILES
- Cc2c(C)c(C)c(CON=Cc1cccs1)c(C)c2(C)
- Standard InChI
- InChI=1S/C17H21NOS/c1-11-12(2)14(4)17(15(5)13(11)3)10-19-18-9-16-7-6-8-20-16/h6-9H,10H2,1-5H3/b18-9+
- Stored Murcko scaffold
- N(OCc1ccccc1)=Cc2sccc2
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.
- 17409692#27985
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.513
- 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 · 26727559