Molecule card · MolClass #33628
14738672
14738672: 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
- 14738672Antifungal Pump Inhibitors · compound_name14738672Mitochondrial Fusion · compound_name
- MolClass ID
- 33628
- InChIKey
- RNYSFYOMDYXEDW-UHFFFAOYSA-N
- Canonical SMILES
- CCCS(=O)(=O)n1nc(cc1(N))c2ccccc2
- Standard InChI
- InChI=1S/C12H15N3O2S/c1-2-8-18(16,17)15-12(13)9-11(14-15)10-6-4-3-5-7-10/h3-7,9H,2,8,13H2,1H3
- Stored Murcko scaffold
- n1[nH]ccc1-c2ccccc2
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
- 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
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.298
- 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 · 14738672
Mitochondrial Fusion
Dataset #19 · 14738672