Molecule card · MolClass #42025
22405862
22405862: 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
- 22405862Mitochondrial Fusion · compound_name
- MolClass ID
- 42025
- InChIKey
- VMOSPCSOWBEFCJ-ACGXNFJMSA-N
- Canonical SMILES
- C=CC5CN4CCC5(CC4(C(OC(=O)c1ccc(cc1)OC)c3ccnc2ccccc23))
- Standard InChI
- InChI=1S/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/t18?,20?,25?,26-/m0/s1
- Stored Murcko scaffold
- n1ccc(c2ccccc12)C(O[CH]c3ccccc3)C4N5CCC(CC5)C4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.061
- 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 · 22405862