Molecule card · MolClass #45573
17387800
17387800: 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
- 17387800Mitochondrial Fusion · compound_name
- MolClass ID
- 45573
- InChIKey
- DUDMCOLAOVMIEZ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(C(=O)NN2C(=O)C3C1C=CC(O1)C3(C2(=O)))
- Standard InChI
- InChI=1S/C16H14N2O5/c1-22-9-5-3-2-4-8(9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)
- Stored Murcko scaffold
- O1C2C=CC1C3[CH]N([CH]C23)N[CH]c4ccccc4
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.
- 24794117#47392
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.228
- 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 · 17387800