Molecule card · MolClass #37440
4243567
4243567: 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
- 4243567Mitochondrial Fusion · compound_name
- MolClass ID
- 37440
- InChIKey
- FTHNTDNAILAZNM-CAPFRKAQSA-N
- Canonical SMILES
- COc1ccc(c(OC)c1(OC))C3C(C(C)=Nc2nnnn23)=C(O)OC4CCCCC4
- Standard InChI
- InChI=1S/C21H27N5O5/c1-12-16(20(27)31-13-8-6-5-7-9-13)17(26-21(22-12)23-24-25-26)14-10-11-15(28-2)19(30-4)18(14)29-3/h10-11,13,17,27H,5-9H2,1-4H3/b20-16+
- Stored Murcko scaffold
- n1nc2N=CC(=COC3CCCCC3)C(c4ccccc4)n2n1
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
- 113.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.976
- 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 · 4243567