Molecule card · MolClass #48611
3711274
3711274: 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
- 3711274Mitochondrial Fusion · compound_name
- MolClass ID
- 48611
- InChIKey
- MMBRTJHYNBEOKU-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3cc(c(cc3(NC(=O)CN1NC(=O)c2ccccc2(C1(=O))))OCC)N4CCOCC4
- Standard InChI
- InChI=1S/C24H28N4O6/c1-3-33-20-14-19(27-9-11-32-12-10-27)21(34-4-2)13-18(20)25-22(29)15-28-24(31)17-8-6-5-7-16(17)23(30)26-28/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,25,29)(H,26,30)
- Stored Murcko scaffold
- O1CCN(c2ccc(cc2)N[CH]Cn3cc4ccccc4c[nH]3)CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.095
- 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 · 3711274