Molecule card · MolClass #25503
856704
856704: 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
- 856704Antifungal Pump Inhibitors · compound_name856704Mitochondrial Fusion · compound_name
- MolClass ID
- 25503
- InChIKey
- HJOVYHUMHDSUAG-UHFFFAOYSA-N
- Canonical SMILES
- C[n+]3cnn2CC1(COC1)CSc23
- Standard InChI
- InChI=1S/C8H12N3OS/c1-10-6-9-11-2-8(3-12-4-8)5-13-7(10)11/h6H,2-5H2,1H3/q+1
- Stored Murcko scaffold
- n1c[nH+]c2SCC3(COC3)Cn12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.485
- 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 · 856704
Mitochondrial Fusion
Dataset #19 · 856704