Molecule card · MolClass #44932
16952856
16952856: 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
- 16952856Mitochondrial Fusion · compound_name
- MolClass ID
- 44932
- InChIKey
- NOOJCKUXYYQPII-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2c(coc2(c1))CC(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O)
- Standard InChI
- InChI=1S/C22H21N3O4/c1-14-21(22(27)25(24(14)2)16-7-5-4-6-8-16)23-20(26)11-15-13-29-19-12-17(28-3)9-10-18(15)19/h4-10,12-13H,11H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- o1cc(c2ccccc12)C[CH]NC3=CNN([CH]3)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.
- 3717448#43445
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.771
- 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 · 16952856