Molecule card · MolClass #33041
24806360
24806360: 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
- 24806360Antifungal Pump Inhibitors · compound_name24806360Mitochondrial Fusion · compound_name
- MolClass ID
- 33041
- InChIKey
- UJROHQGNWZSUID-UHFFFAOYSA-N
- Canonical SMILES
- Cc3[n+](CCO)c(c1ccccc1)c(c2ccccc2)s3
- Standard InChI
- InChI=1S/C18H18NOS/c1-14-19(12-13-20)17(15-8-4-2-5-9-15)18(21-14)16-10-6-3-7-11-16/h2-11,20H,12-13H2,1H3/q+1
- Stored Murcko scaffold
- s1c[nH+]c(-c2ccccc2)c1-c3ccccc3
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
- 1
- 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
- 52.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.531
- 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 · 24806360
Mitochondrial Fusion
Dataset #19 · 24806360