Molecule card · MolClass #49733
24785991
24785991: 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
- 24785991Mitochondrial Fusion · compound_name
- MolClass ID
- 49733
- InChIKey
- HXFPAKGMNBNTBT-UHFFFAOYSA-N
- Canonical SMILES
- CC(NCC(O)COC1CCC(CC1)C(C)(C)C)c2ccccc2
- Standard InChI
- InChI=1S/C21H35NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-9,16,18-20,22-23H,10-15H2,1-4H3
- Stored Murcko scaffold
- O(CCCNCc1ccccc1)C2CCCCC2
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.
- 24836527#32648
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.217
- 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 · 24785991