Molecule card · MolClass #51359
14745240
14745240: 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
- 14745240Mitochondrial Fusion · compound_name
- MolClass ID
- 51359
- InChIKey
- XJTBRRODSMDDRP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccccc1Cl)c2cnccn2
- Standard InChI
- InChI=1S/C12H10ClN3O/c13-10-4-2-1-3-9(10)7-16-12(17)11-8-14-5-6-15-11/h1-6,8H,7H2,(H,16,17)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]NCc2ccccc2
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
- 247.681 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.344
- 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 · 14745240