Molecule card · MolClass #45057
24800405
24800405: 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
- 24800405Mitochondrial Fusion · compound_name
- MolClass ID
- 45057
- InChIKey
- RNRNFMNYICAGDP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc2nnc(CCCCc1ccccc1)o2)NCCn3cccn3
- Standard InChI
- InChI=1S/C20H25N5O2/c26-18(21-14-16-25-15-6-13-22-25)11-12-20-24-23-19(27-20)10-5-4-9-17-7-2-1-3-8-17/h1-3,6-8,13,15H,4-5,9-12,14,16H2,(H,21,26)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCCn2nccc2)CCCCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.794
- 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 · 24800405