Molecule card · MolClass #26123
14729544
14729544: 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
- 14729544Antifungal Pump Inhibitors · compound_name14729544Mitochondrial Fusion · compound_name
- MolClass ID
- 26123
- InChIKey
- HLWDVRIELKWZTQ-UHFFFAOYSA-O
- Canonical SMILES
- Cn1cc[n+]c1SCC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C12H12N2OS/c1-14-8-7-13-12(14)16-9-11(15)10-5-3-2-4-6-10/h2-8H,9H2,1H3/p+1
- Stored Murcko scaffold
- S(c1[nH]cc[nH+]1)C[CH]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.
- 24829117#36022
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
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.934
- 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 · 14729544
Mitochondrial Fusion
Dataset #19 · 14729544