Molecule card · MolClass #43693
17504551
17504551: 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
- 17504551Mitochondrial Fusion · compound_name
- MolClass ID
- 43693
- InChIKey
- BCDXBCGUBBKVCG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc(cc(c1)N3C(=O)CC(NNC(=O)c2ccccc2Cl)C3(=O))C(=O)OC
- Standard InChI
- InChI=1S/C21H18ClN3O7/c1-31-20(29)11-7-12(21(30)32-2)9-13(8-11)25-17(26)10-16(19(25)28)23-24-18(27)14-5-3-4-6-15(14)22/h3-9,16,23H,10H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNC2[CH]N([CH]C2)c3ccccc3
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.837 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.628
- 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 · 17504551