Molecule card · MolClass #50680
17504500
17504500: 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
- 17504500Mitochondrial Fusion · compound_name
- MolClass ID
- 50680
- InChIKey
- MADGIGQIDCSCEG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC23(CC1CC(CC(C1)C2)C3))c4ccc(o4)c5cccc(c5)Cl
- Standard InChI
- InChI=1S/C21H22ClNO2/c22-17-3-1-2-16(9-17)18-4-5-19(25-18)20(24)23-21-10-13-6-14(11-21)8-15(7-13)12-21/h1-5,9,13-15H,6-8,10-12H2,(H,23,24)
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]NC34CC5CC(CC(C5)C3)C4
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
- 2
- 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
- 42.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.859 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.58
- 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 · 17504500