Molecule card · MolClass #52068
4260727
4260727: 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
- 4260727Mitochondrial Fusion · compound_name
- MolClass ID
- 52068
- InChIKey
- VJWSISDAWIVWJC-UHFFFAOYSA-N
- Canonical SMILES
- CCn3c(Cn1nnc(n1)c2ccccc2)nnc3SCc4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C19H17Cl2N7S/c1-2-27-17(11-28-25-18(23-26-28)14-6-4-3-5-7-14)22-24-19(27)29-12-13-8-9-15(20)16(21)10-13/h3-10H,2,11-12H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2ccccc2)Cn3nnc(n3)-c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.193
- 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 · 4260727