Molecule card · MolClass #44794
4240869
4240869: 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
- 4240869Mitochondrial Fusion · compound_name
- MolClass ID
- 44794
- InChIKey
- RMKSVOYPBVQKAB-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)C(=O)C5=NN(c2ccc(cc2)OC)C(=O)c4c5(c3ccccc3n4(C))
- Standard InChI
- InChI=1S/C25H27N5O3/c1-4-28-13-15-29(16-14-28)24(31)22-21-19-7-5-6-8-20(19)27(2)23(21)25(32)30(26-22)17-9-11-18(33-3)12-10-17/h5-12H,4,13-16H2,1-3H3
- Stored Murcko scaffold
- N1=C([CH]N2CCNCC2)c3c([CH]N1c4ccccc4)[nH]c5ccccc53
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.576
- 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 · 4240869