Molecule card · MolClass #52004
7969412
7969412: 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
- 7969412Mitochondrial Fusion · compound_name
- MolClass ID
- 52004
- InChIKey
- AHOKGEPMVCQDBT-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC1CC(C)(CN1C(=O)c2cc(on2)c3ccccc3(O))C4)
- Standard InChI
- InChI=1S/C20H24N2O3/c1-19(2)9-13-10-20(3,11-19)12-22(13)18(24)15-8-17(25-21-15)14-6-4-5-7-16(14)23/h4-8,13,23H,9-12H2,1-3H3
- Stored Murcko scaffold
- n1oc(cc1[CH]N2CC3CCCC2C3)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.546
- 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 · 7969412