Molecule card · MolClass #43152
856658
856658: 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
- 856658Mitochondrial Fusion · compound_name
- MolClass ID
- 43152
- InChIKey
- ZKZWUEUAOWRWKC-UHFFFAOYSA-N
- Canonical SMILES
- CN1Cc2c(CC1(C)(C))c(C#N)c(nc2N3CCOCC3)SCc4ccccc4
- Standard InChI
- InChI=1S/C23H28N4OS/c1-23(2)13-18-19(14-24)22(29-16-17-7-5-4-6-8-17)25-21(20(18)15-26(23)3)27-9-11-28-12-10-27/h4-8H,9-13,15-16H2,1-3H3
- Stored Murcko scaffold
- n1c(SCc2ccccc2)cc3c(c1N4CCOCC4)CNCC3
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
- 5
- 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
- 77.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.9
- 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 · 856658