Molecule card · MolClass #41592
14726756
14726756: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14726756Mitochondrial Fusion · compound_name
- MolClass ID
- 41592
- InChIKey
- FDAXTRUEKARFEH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C3C4=C(O)OCC4(=Nc2ccccc2S3)
- Standard InChI
- InChI=1S/C19H17NO3S/c1-2-22-13-9-7-12(8-10-13)18-17-15(11-23-19(17)21)20-14-5-3-4-6-16(14)24-18/h3-10,18,21H,2,11H2,1H3
- Stored Murcko scaffold
- N=1c2ccccc2SC(c3ccccc3)C4=COCC14
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.
- 14721730#45031
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.612
- 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.
Mitochondrial Fusion
Dataset #19 · 14726756