Molecule card · MolClass #46693
4261909
4261909: 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
- 4261909Mitochondrial Fusion · compound_name
- MolClass ID
- 46693
- InChIKey
- QDMQGUGANXXLCL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)N5C(=O)CC(NC34(CC2CC(CC(C2)C3)C4))C5(=O)
- Standard InChI
- InChI=1S/C22H28N2O4/c1-27-16-3-4-18(19(8-16)28-2)24-20(25)9-17(21(24)26)23-22-10-13-5-14(11-22)7-15(6-13)12-22/h3-4,8,13-15,17,23H,5-7,9-12H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CC([CH]2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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 · 4261909