Molecule card · MolClass #49203
24816964
24816964: 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
- 24816964Mitochondrial Fusion · compound_name
- MolClass ID
- 49203
- InChIKey
- JJGWRHQVRKJBHZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)c3nc4ccccc4(cc3(c2ccccc2))
- Standard InChI
- InChI=1S/C21H22N2O/c1-15-13-23(14-16(2)24-15)21-19(17-8-4-3-5-9-17)12-18-10-6-7-11-20(18)22-21/h3-12,15-16H,13-14H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2cc(-c3ccccc3)c1N4CCOCC4
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.
- 24817992#49218
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.642
- 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 · 24816964