Molecule card · MolClass #39728
14742251
14742251: 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
- 14742251Mitochondrial Fusion · compound_name
- MolClass ID
- 39728
- InChIKey
- SDWKRCWWPOLYID-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNc2ncnc3Oc4ccc(cc4(C=Nc23))Cl
- Standard InChI
- InChI=1S/C18H13ClN4O/c19-14-6-7-15-13(8-14)10-20-16-17(22-11-23-18(16)24-15)21-9-12-4-2-1-3-5-12/h1-8,10-11H,9H2,(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(NCc2ccccc2)c3N=Cc4ccccc4Oc13
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.
- 858432#38978
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.776 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.976
- 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 · 14742251