Molecule card · MolClass #40134
22405470
22405470: 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
- 22405470Mitochondrial Fusion · compound_name
- MolClass ID
- 40134
- InChIKey
- AZTLZBDEFBJZQG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2C(=O)c4nccc3c(OC)c(OC)c(OC)c(c2(cc1(OC)))c34
- Standard InChI
- InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
- Stored Murcko scaffold
- n1ccc2cccc3c4ccccc4cc1c23
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.
- 15444-20-9#3913
- 15562-42-2#4226
- 70403-81-5#5973
- 97662#11198
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.904
- 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 · 22405470