Molecule card · MolClass #48437
4240599
4240599: 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
- 4240599Mitochondrial Fusion · compound_name
- MolClass ID
- 48437
- InChIKey
- CQXQKLWYVHXCRW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n3c(O)c4nc2ccccc2c4(nc3SCC(N)=O)
- Standard InChI
- InChI=1S/C19H16N4O3S/c1-26-12-6-4-5-11(9-12)23-18(25)17-16(22-19(23)27-10-15(20)24)13-7-2-3-8-14(13)21-17/h2-9,25H,10H2,1H3,(H2,20,24)
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)-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.
- 7970077#31136
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.644
- 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 · 4240599