Molecule card · MolClass #48115
24786208
24786208: 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
- 24786208Mitochondrial Fusion · compound_name
- MolClass ID
- 48115
- InChIKey
- JAMJYNNOJRZOGY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1(CCN(CC1)C(=O)CCn2ccnc2(C))Cc3ccccc3Cl
- Standard InChI
- InChI=1S/C22H28ClN3O3/c1-3-29-21(28)22(16-18-6-4-5-7-19(18)23)9-13-26(14-10-22)20(27)8-12-25-15-11-24-17(25)2/h4-7,11,15H,3,8-10,12-14,16H2,1-2H3
- Stored Murcko scaffold
- n1ccn(c1)CC[CH]N2CCC(Cc3ccccc3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.93 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.902
- 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 · 24786208