Molecule card · MolClass #30620
24781839
24781839: 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
- 24781839Antifungal Pump Inhibitors · compound_name24781839Mitochondrial Fusion · compound_name
- MolClass ID
- 30620
- InChIKey
- OKAJPBHKYZZEGW-JLHYYAGUSA-N
- Canonical SMILES
- Cc3ccsc3(C=C1CCC(C1(=O))C2CCCC2)
- Standard InChI
- InChI=1S/C16H20OS/c1-11-8-9-18-15(11)10-13-6-7-14(16(13)17)12-4-2-3-5-12/h8-10,12,14H,2-7H2,1H3/b13-10+
- Stored Murcko scaffold
- s1cccc1C=C2[CH]C(CC2)C3CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.571
- 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 · 24781839
Mitochondrial Fusion
Dataset #19 · 24781839