Molecule card · MolClass #43085
14741123
14741123: 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
- 14741123Mitochondrial Fusion · compound_name
- MolClass ID
- 43085
- InChIKey
- ILPZFZKVFAQLTN-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC1(CC(C)(OC1(=O))C(=O)CSc3nc2ccccc2s3)(C(=O)O4))
- Standard InChI
- InChI=1S/C19H19NO5S2/c1-17(2)9-19(14(22)24-17)10-18(3,25-15(19)23)13(21)8-26-16-20-11-6-4-5-7-12(11)27-16/h4-7H,8-10H2,1-3H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)SC[CH]C3O[CH]C4([CH]OCC4)C3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.377
- 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 · 14741123