Molecule card · MolClass #46313
3711746
3711746: 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
- 3711746Mitochondrial Fusion · compound_name
- MolClass ID
- 46313
- InChIKey
- GRLAEESXWWNXEM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3C(C)=Nc4ccccc4(NC=3(NC(=O)CCCN1C(=O)c2ccccc2(C1(=O))))
- Standard InChI
- InChI=1S/C25H24N4O5/c1-3-34-25(33)21-15(2)26-18-11-6-7-12-19(18)27-22(21)28-20(30)13-8-14-29-23(31)16-9-4-5-10-17(16)24(29)32/h4-7,9-12,27H,3,8,13-14H2,1-2H3,(H,28,30)
- Stored Murcko scaffold
- N1=CC=C(N[CH]CCCn2cc3ccccc3c2)Nc4ccccc14
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.192
- 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 · 3711746