Molecule card · MolClass #52495
847510
847510: 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
- 847510Mitochondrial Fusion · compound_name
- MolClass ID
- 52495
- InChIKey
- SICQCMIBKCSAIU-UHFFFAOYSA-N
- Canonical SMILES
- Fc1cccc(c1)c5cc6nc2CCCCc2c(N3CCC4(CC3)(OCCO4))n6(n5)
- Standard InChI
- InChI=1S/C23H25FN4O2/c24-17-5-3-4-16(14-17)20-15-21-25-19-7-2-1-6-18(19)22(28(21)26-20)27-10-8-23(9-11-27)29-12-13-30-23/h3-5,14-15H,1-2,6-13H2
- Stored Murcko scaffold
- n1c2cc(nn2c(c3c1CCCC3)N4CCC5(OCCO5)CC4)-c6ccccc6
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.
- 648146#11085
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.617
- 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 · 847510