Molecule card · MolClass #40482
14725059
14725059: 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
- 14725059Mitochondrial Fusion · compound_name
- MolClass ID
- 40482
- InChIKey
- ZJTFZELJDIFDGW-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C1CCC4(C)(c2nc(nnc12)SCc3ccc(cc3)Cl))
- Standard InChI
- InChI=1S/C18H20ClN3S/c1-17(2)13-8-9-18(17,3)15-14(13)21-22-16(20-15)23-10-11-4-6-12(19)7-5-11/h4-7,13H,8-10H2,1-3H3
- Stored Murcko scaffold
- n1nc2c(nc1SCc3ccccc3)C4CCC2C4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.891 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.796
- 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 · 14725059