Molecule card · MolClass #49926
22411810
22411810: 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
- 22411810Mitochondrial Fusion · compound_name
- MolClass ID
- 49926
- InChIKey
- CLBJTMLZXUDMPQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc4oc(nc4(CN3C(=O)CN=C(c1ccccc1)c2ccccc23))c5ccccc5
- Standard InChI
- InChI=1S/C26H21N3O2/c1-18-22(28-26(31-18)20-12-6-3-7-13-20)17-29-23-15-9-8-14-21(23)25(27-16-24(29)30)19-10-4-2-5-11-19/h2-15H,16-17H2,1H3
- Stored Murcko scaffold
- n1c(occ1CN2[CH]CN=C(c3ccccc3)c4ccccc42)-c5ccccc5
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.349
- 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 · 22411810