Molecule card · MolClass #43002
842529
842529: 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
- 842529Mitochondrial Fusion · compound_name
- MolClass ID
- 43002
- InChIKey
- IHWBXVFYMUQQNG-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)n2cc(nn2)C(=O)NCC3COc4ccccc4(O3)
- Standard InChI
- InChI=1S/C20H20N4O3/c1-14(15-7-3-2-4-8-15)24-12-17(22-23-24)20(25)21-11-16-13-26-18-9-5-6-10-19(18)27-16/h2-10,12,14,16H,11,13H2,1H3,(H,21,25)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCC2Oc3ccccc3OC2)Cc4ccccc4
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
- 4
- 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
- 78.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.815
- 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 · 842529