Molecule card · MolClass #52541
842262
842262: 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
- 842262Mitochondrial Fusion · compound_name
- MolClass ID
- 52541
- InChIKey
- VJQJZHYNSPQFGQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c5nnc(CSc4nnc(c2ccncc2)n4(Cc3ccco3))o5
- Standard InChI
- InChI=1S/C21H16N6O2S/c1-2-5-16(6-3-1)20-25-23-18(29-20)14-30-21-26-24-19(15-8-10-22-11-9-15)27(21)13-17-7-4-12-28-17/h1-12H,13-14H2
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)CSc3nnc(-c4ccncc4)n3Cc5occc5
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
- 120.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.538
- 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 · 842262