Molecule card · MolClass #30544
860289
860289: 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
- 860289Antifungal Pump Inhibitors · compound_name860289Mitochondrial Fusion · compound_name
- MolClass ID
- 30544
- InChIKey
- WHSBLSQUWHEFAG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC(=O)NC1=C(C)N(C)C(=S)S1
- Standard InChI
- InChI=1S/C8H11N3O2S2/c1-4-6(15-8(14)11(4)3)10-7(13)9-5(2)12/h1-3H3,(H2,9,10,12,13)
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 118.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.394
- 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 · 860289
Mitochondrial Fusion
Dataset #19 · 860289