Molecule card · MolClass #35070
17507032
17507032: 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
- 17507032Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35070
- InChIKey
- GXEFGFSHZSHJEM-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)N(O)C2N(c1ccccc1)C(=S)SC2(C)(C)
- Standard InChI
- InChI=1S/C13H17N3O2S2/c1-13(2)10(16(18)11(17)14-3)15(12(19)20-13)9-7-5-4-6-8-9/h4-8,10,18H,1-3H3,(H,14,17)
- Stored Murcko scaffold
- S1[CH]N(c2ccccc2)CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.175
- 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 · 17507032