Molecule card · MolClass #41947
3713485
3713485: 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
- 3713485Mitochondrial Fusion · compound_name
- MolClass ID
- 41947
- InChIKey
- HOENREFYEDFVHS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(CC)=Nc3ccccc3(NC=2(NC(=O)Nc1ccccc1(OC)))
- Standard InChI
- InChI=1S/C22H24N4O4/c1-4-14-19(21(27)30-5-2)20(24-16-11-7-6-10-15(16)23-14)26-22(28)25-17-12-8-9-13-18(17)29-3/h6-13,24H,4-5H2,1-3H3,(H2,25,26,28)
- Stored Murcko scaffold
- N1=CC=C(N[CH]Nc2ccccc2)Nc3ccccc13
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.454
- 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 · 3713485