Molecule card · MolClass #34594
24829063
24829063: 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
- 24829063Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34594
- InChIKey
- CBGGZFBMKNURDF-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1C(=O)c2ccsc2(NC1=S)
- Standard InChI
- InChI=1S/C9H8N2OS2/c1-2-4-11-8(12)6-3-5-14-7(6)10-9(11)13/h2-3,5H,1,4H2,(H,10,13)
- Stored Murcko scaffold
- [N]1[CH]Nc2sccc2[CH]1
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.
- 24834671#48362
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.79
- 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 · 24829063