Molecule card · MolClass #45299
14740578
14740578: 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
- 14740578Mitochondrial Fusion · compound_name
- MolClass ID
- 45299
- InChIKey
- DBJJSKKSNCXRBJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(NC(=O)N1c2ccccc2Cl)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C19H16ClN3O2/c20-15-7-3-4-8-16(15)23-18(24)11-17(21-19(23)25)22-10-9-13-5-1-2-6-14(13)12-22/h1-8,11H,9-10,12H2,(H,21,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=C(N[CH]2)N3Cc4ccccc4CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.803 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.832
- 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 · 14740578