Molecule card · MolClass #50141
22406080
22406080: 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
- 22406080Mitochondrial Fusion · compound_name
- MolClass ID
- 50141
- InChIKey
- HXTCBTUAWYBYMW-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc2ccc3oc1ccccc1c3(c2))C(=O)NC56(CC4CC(CC(C4)C5)C6)
- Standard InChI
- InChI=1S/C25H27NO3/c1-15(24(27)26-25-12-16-8-17(13-25)10-18(9-16)14-25)28-19-6-7-23-21(11-19)20-4-2-3-5-22(20)29-23/h2-7,11,15-18H,8-10,12-14H2,1H3,(H,26,27)
- Stored Murcko scaffold
- o1c2ccccc2c3cc(OC[CH]NC45CC6CC(CC(C6)C4)C5)ccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.912
- 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 · 22406080