Molecule card · MolClass #43140
24821147
24821147: 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
- 24821147Mitochondrial Fusion · compound_name
- MolClass ID
- 43140
- InChIKey
- YGMSKOMEBFTKMK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C4c5c(O)nc(O)nc5(Nc3ccc2ccccc2c34)
- Standard InChI
- InChI=1S/C22H17N3O4/c1-29-16-10-12(7-9-15(16)26)17-18-13-5-3-2-4-11(13)6-8-14(18)23-20-19(17)21(27)25-22(28)24-20/h2-10,17,26H,1H3,(H3,23,24,25,27,28)
- Stored Murcko scaffold
- n1cnc2Nc3ccc4ccccc4c3C(c5ccccc5)c2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.599
- 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 · 24821147