Molecule card · MolClass #47025
14742086
14742086: 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
- 14742086Mitochondrial Fusion · compound_name
- MolClass ID
- 47025
- InChIKey
- FJRZRDBOYWONFI-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC3CC(=O)OC3(C)(C(=O)CSc2nc1ccccc1s2)
- Standard InChI
- InChI=1S/C18H21NO3S2/c1-11(2)8-12-9-16(21)22-18(12,3)15(20)10-23-17-19-13-6-4-5-7-14(13)24-17/h4-7,11-12H,8-10H2,1-3H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)SC[CH]C3O[CH]CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.525
- 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 · 14742086