Molecule card · MolClass #49535
24795075
24795075: 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
- 24795075Mitochondrial Fusion · compound_name
- MolClass ID
- 49535
- InChIKey
- PCKQHEDPQDBDDQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccn1)c3cc(nc2ccccc23)c4cccc(c4)Cl
- Standard InChI
- InChI=1S/C21H14ClN3O/c22-15-7-5-6-14(12-15)19-13-17(16-8-1-2-9-18(16)24-19)21(26)25-20-10-3-4-11-23-20/h1-13H,(H,23,25,26)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2cc(nc3ccccc32)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.809 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.223
- 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 · 24795075