Molecule card · MolClass #52203
4241976
4241976: 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
- 4241976Mitochondrial Fusion · compound_name
- MolClass ID
- 52203
- InChIKey
- JXSGNDWADNFDPJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC4=NN(C(C)C(=O)N1CCN(CC1)Cc2ccccc2)C(=O)c5cc3occc3n45
- Standard InChI
- InChI=1S/C24H27N5O3/c1-3-22-25-29(24(31)20-15-21-19(28(20)22)9-14-32-21)17(2)23(30)27-12-10-26(11-13-27)16-18-7-5-4-6-8-18/h4-9,14-15,17H,3,10-13,16H2,1-2H3
- Stored Murcko scaffold
- N1=Cn2c(cc3occc32)[CH]N1C[CH]N4CCN(Cc5ccccc5)CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.339
- 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 · 4241976