Molecule card · MolClass #43984
17505664
17505664: 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
- 17505664Mitochondrial Fusion · compound_name
- MolClass ID
- 43984
- InChIKey
- OHPPWTKRWIMIQB-HMMYKYKNSA-N
- Canonical SMILES
- CC(NNc2cccc1ccccc12)=C4C(=O)NC(=O)N(Cc3ccccc3)C4(=O)
- Standard InChI
- InChI=1S/C23H20N4O3/c1-15(25-26-19-13-7-11-17-10-5-6-12-18(17)19)20-21(28)24-23(30)27(22(20)29)14-16-8-3-2-4-9-16/h2-13,25-26H,14H2,1H3,(H,24,28,30)/b20-15+
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N[CH]C(=CNNc3cccc4ccccc43)[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.97
- 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 · 17505664