Molecule card · MolClass #52038
4264747
4264747: 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
- 4264747Mitochondrial Fusion · compound_name
- MolClass ID
- 52038
- InChIKey
- DVZVARLKXRHJHB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc3c(c1)nc2CN(CCn23)Cc4ccccc4)c5cccs5
- Standard InChI
- InChI=1S/C22H20N4OS/c27-22(20-7-4-12-28-20)23-17-8-9-19-18(13-17)24-21-15-25(10-11-26(19)21)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2,(H,23,27)
- Stored Murcko scaffold
- n1c2cc(ccc2n3c1CN(Cc4ccccc4)CC3)N[CH]c5sccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.939
- 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 · 4264747