Molecule card · MolClass #49915
22413447
22413447: 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
- 22413447Mitochondrial Fusion · compound_name
- MolClass ID
- 49915
- InChIKey
- NIFUNNWDNTYYMG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=NN(c1ccccc1)C4=NC(C)=C(C(=O)OC)C(c2ccc(C)cc2)N34
- Standard InChI
- InChI=1S/C24H24N4O4/c1-5-32-23(30)21-26-28(18-9-7-6-8-10-18)24-25-16(3)19(22(29)31-4)20(27(21)24)17-13-11-15(2)12-14-17/h6-14,20H,5H2,1-4H3
- Stored Murcko scaffold
- N=1C=CC(c2ccccc2)N3C=NN(c4ccccc4)C13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.85
- 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 · 22413447