Molecule card · MolClass #48042
4244757
4244757: 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
- 4244757Mitochondrial Fusion · compound_name
- MolClass ID
- 48042
- InChIKey
- RRZAYXJYNNRKOP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc1c(cc(Cl)s1)n3(CC(=O)Nc2ccc(OC)c(OC)c2(OC))
- Standard InChI
- InChI=1S/C19H19ClN2O6S/c1-25-13-6-5-10(17(26-2)18(13)27-3)21-16(23)9-22-11-8-15(20)29-14(11)7-12(22)19(24)28-4/h5-8H,9H2,1-4H3,(H,21,23)
- Stored Murcko scaffold
- s1ccc2c1ccn2C[CH]Nc3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 4244757