Molecule card · MolClass #47697
24798414
24798414: 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
- 24798414Mitochondrial Fusion · compound_name
- MolClass ID
- 47697
- InChIKey
- MQHJXNXVRPDLJQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)Cc4nnc(CCC(=O)NCc3nc2ccccc2s3)o4
- Standard InChI
- InChI=1S/C22H22N4O4S/c1-28-15-7-8-17(29-2)14(11-15)12-21-26-25-20(30-21)10-9-19(27)23-13-22-24-16-5-3-4-6-18(16)31-22/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,27)
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH]NCc3nc4ccccc4s3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 24798414