Molecule card · MolClass #28833
7970661
7970661: 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
- 7970661Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28833
- InChIKey
- SWXVHOMXUBDPGH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc2nc(CNC(=O)CCC(=O)O)cn12
- Standard InChI
- InChI=1S/C11H13N3O3S/c1-7-6-18-11-13-8(5-14(7)11)4-12-9(15)2-3-10(16)17/h5-6H,2-4H2,1H3,(H,12,15)(H,16,17)
- Stored Murcko scaffold
- n1ccn2ccsc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 111.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.317
- 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 · 7970661