Molecule card · MolClass #26250
24823759
24823759: 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
- 24823759Antifungal Pump Inhibitors · compound_name24823759Mitochondrial Fusion · compound_name
- MolClass ID
- 26250
- InChIKey
- YOAQPPCKVGIRFP-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NNC(=O)C3=C2NC(=O)c1c(ccs1)N2C(=S)S3
- Standard InChI
- InChI=1S/C11H8N4O3S3/c1-4(16)13-14-10(18)7-8-12-9(17)6-5(2-3-20-6)15(8)11(19)21-7/h2-3H,1H3,(H,12,17)(H,13,16)(H,14,18)
- Stored Murcko scaffold
- S1C=C2N[CH]c3sccc3N2[CH]1
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.
- 24823823#39619
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 176.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.95
- 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 · 24823759
Mitochondrial Fusion
Dataset #19 · 24823759