Molecule card · MolClass #27037
26660782
26660782: 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
- 26660782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27037
- InChIKey
- WFOSPHPMCGIEQZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(C2N(CCN1(CC(=O)NN))C(=O)CS2)
- Standard InChI
- InChI=1S/C10H18N4O2S/c1-10(2)9-14(8(16)6-17-9)4-3-13(10)5-7(15)12-11/h9H,3-6,11H2,1-2H3,(H,12,15)
- Stored Murcko scaffold
- S1C[CH]N2CCNCC12
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.
- 856695#35664
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.542
- 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 · 26660782