Molecule card · MolClass #27029
17410156
17410156: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17410156Antifungal Pump Inhibitors · compound_name17410156Mitochondrial Fusion · compound_name
- MolClass ID
- 27029
- InChIKey
- UJHBLSGKRDPGGZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSC3=Nc1c(ccs1)C2=NC(=O)CN23
- Standard InChI
- InChI=1S/C11H9N3OS2/c1-2-4-17-11-13-10-7(3-5-16-10)9-12-8(15)6-14(9)11/h2-3,5H,1,4,6H2
- Stored Murcko scaffold
- N1=CN2C(=N[CH]C2)c3ccsc13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.184
- 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 · 17410156
Mitochondrial Fusion
Dataset #19 · 17410156