Molecule card · MolClass #27544
17412242
17412242: 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
- 17412242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27544
- InChIKey
- SUFMLVNUNPRZJY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C2=NN1C(=N)CC(=O)N=C1S2
- Standard InChI
- InChI=1S/C8H10N4OS/c1-4(2)7-11-12-5(9)3-6(13)10-8(12)14-7/h4,9H,3H2,1-2H3
- Stored Murcko scaffold
- N=1[CH]C[CH]N2N=CSC12
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.
- 17387973#39210
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.888
- 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 · 17412242