Molecule card · MolClass #29351
24816942
24816942: 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
- 24816942Antifungal Pump Inhibitors · compound_name24816942Mitochondrial Fusion · compound_name
- MolClass ID
- 29351
- InChIKey
- ZQNDEOFONNYWQH-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccccc1)C4CON(Cc2ccccc2)C4(c3ccccc3)
- Standard InChI
- InChI=1S/C22H21NO3S/c24-27(25,20-14-8-3-9-15-20)21-17-26-23(16-18-10-4-1-5-11-18)22(21)19-12-6-2-7-13-19/h1-15,21-22H,16-17H2
- Stored Murcko scaffold
- O1N(Cc2ccccc2)C(c3ccccc3)C(Sc4ccccc4)C1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.225
- 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 · 24816942
Mitochondrial Fusion
Dataset #19 · 24816942