Molecule card · MolClass #28831
24835110
24835110: 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
- 24835110Antifungal Pump Inhibitors · compound_name24835110Mitochondrial Fusion · compound_name
- MolClass ID
- 28831
- InChIKey
- SQDZYOXCAKCAKR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N2N=C(SCC(=O)O)SC2=S
- Standard InChI
- InChI=1S/C11H10N2O2S3/c1-7-4-2-3-5-8(7)13-11(16)18-10(12-13)17-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
- Stored Murcko scaffold
- N1=CS[CH]N1c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.143
- 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 · 24835110
Mitochondrial Fusion
Dataset #19 · 24835110