Molecule card · MolClass #42111
14746988
14746988: 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
- 14746988Mitochondrial Fusion · compound_name
- MolClass ID
- 42111
- InChIKey
- MVIKQTBUJJXZJA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(NC1=C(C(=O)N(C)C(=O)N1(C))C3(c2ccc(O)c(c2)OC))c4ccccc4
- Standard InChI
- InChI=1S/C25H25N3O6/c1-5-34-24(31)19-18(15-11-12-16(29)17(13-15)33-4)20-22(27(2)25(32)28(3)23(20)30)26-21(19)14-9-7-6-8-10-14/h6-13,18,26,29H,5H2,1-4H3
- Stored Murcko scaffold
- n1cnc2NC(=CC(c3ccccc3)c2c1)c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.428
- 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 · 14746988