Molecule card · MolClass #44652
14745790
14745790: 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
- 14745790Mitochondrial Fusion · compound_name
- MolClass ID
- 44652
- InChIKey
- HTSCLTLBQUIIDG-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(cc1)N2CC(=O)C(=C2(N))c4n(C)c3ccccc3[n+]4(C)
- Standard InChI
- InChI=1S/C20H20N4O2/c1-22-15-6-4-5-7-16(15)23(2)20(22)18-17(25)12-24(19(18)21)13-8-10-14(26-3)11-9-13/h4-11,21H,12H2,1-3H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C([CH]C2)c3[nH]c4ccccc4[nH+]3
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
- 64.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.084
- 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 · 14745790