Molecule card · MolClass #49883
22414594
22414594: 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
- 22414594Mitochondrial Fusion · compound_name
- MolClass ID
- 49883
- InChIKey
- PDTNQLUPXVRVEL-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nncc(c1Cl)N2CCN(CC2)C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C21H21ClN4O/c22-19-18(15-23-24-21(19)27)25-11-13-26(14-12-25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,24,27)
- Stored Murcko scaffold
- n1ncc(cc1)N2CCN(CC2)C(c3ccccc3)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
- 5
- 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
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.141
- 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 · 22414594