Molecule card · MolClass #40055
4245228
4245228: 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
- 4245228Mitochondrial Fusion · compound_name
- MolClass ID
- 40055
- InChIKey
- TUEUIIQDTDWKIT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)NCCN1CCN(C)CC1)n3c(C)c4C=NN(c2ccccc2)C(=O)c4(c3(C))
- Standard InChI
- InChI=1S/C25H34N6O2/c1-5-22(24(32)26-11-12-29-15-13-28(4)14-16-29)30-18(2)21-17-27-31(20-9-7-6-8-10-20)25(33)23(21)19(30)3/h6-10,17,22H,5,11-16H2,1-4H3,(H,26,32)
- Stored Murcko scaffold
- N1=Cc2cn(cc2[CH]N1c3ccccc3)C[CH]NCCN4CCNCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.577 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.959
- 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 · 4245228