Molecule card · MolClass #36738
3713804
3713804: 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
- 3713804Mitochondrial Fusion · compound_name
- MolClass ID
- 36738
- InChIKey
- DZKIXSZFBDENPJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COn2nnc1ccc(cc12)Cl)NCc3ccccc3
- Standard InChI
- InChI=1S/C15H13ClN4O2/c16-12-6-7-13-14(8-12)20(19-18-13)22-10-15(21)17-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,21)
- Stored Murcko scaffold
- n1nn(OC[CH]NCc2ccccc2)c3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.743 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.613
- 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 · 3713804