Molecule card · MolClass #47424
846940
846940: 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
- 846940Mitochondrial Fusion · compound_name
- MolClass ID
- 47424
- InChIKey
- KDJVJLPLLJKXDP-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)(C)n5nnnc5(C(c1cc2cc(ccc2(nc1(O)))OC)N4CCc3ccccc34)
- Standard InChI
- InChI=1S/C25H28N6O2/c1-5-25(2,3)31-23(27-28-29-31)22(30-13-12-16-8-6-7-9-21(16)30)19-15-17-14-18(33-4)10-11-20(17)26-24(19)32/h6-11,14-15,22H,5,12-13H2,1-4H3,(H,26,32)
- Stored Murcko scaffold
- n1n[nH]c(n1)C(c2cnc3ccccc3c2)N4c5ccccc5CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.678
- 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 · 846940