Molecule card · MolClass #34438
49828808
49828808: 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
- 49828808Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34438
- InChIKey
- QFNPYRHBJBIMMG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CSc1ncccn1)C2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C11H15N3O3S2/c1-14(9-3-6-19(16,17)8-9)10(15)7-18-11-12-4-2-5-13-11/h2,4-5,9H,3,6-8H2,1H3
- Stored Murcko scaffold
- n1cccnc1SC[CH][N]C2CSCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.456
- 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 · 49828808