Molecule card · MolClass #44807
7968380
7968380: 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
- 7968380Mitochondrial Fusion · compound_name
- MolClass ID
- 44807
- InChIKey
- FVWXWOZABCVMKJ-YYADALCUSA-N
- Canonical SMILES
- COc1cc(cc(c1)OC)NC(=O)C2CCC(CC2)CN=C3C(=O)C(O)=C3N4CCCCC4
- Standard InChI
- InChI=1S/C25H33N3O5/c1-32-19-12-18(13-20(14-19)33-2)27-25(31)17-8-6-16(7-9-17)15-26-21-22(24(30)23(21)29)28-10-4-3-5-11-28/h12-14,16-17,30H,3-11,15H2,1-2H3,(H,27,31)/b26-21+
- Stored Murcko scaffold
- N(=C1[CH]C=C1N2CCCCC2)CC3CCC([CH]Nc4ccccc4)CC3
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
- 6
- 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
- 100.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.624
- 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 · 7968380