Molecule card · MolClass #36613
859823
859823: 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
- 859823Mitochondrial Fusion · compound_name
- MolClass ID
- 36613
- InChIKey
- GVNIIKWNUMLECX-PEZBUJJGSA-N
- Canonical SMILES
- CN=C2c3cc1c(ccc(OC)c1Br)n3(CCN2(C))
- Standard InChI
- InChI=1S/C14H16BrN3O/c1-16-14-11-8-9-10(18(11)7-6-17(14)2)4-5-12(19-3)13(9)15/h4-5,8H,6-7H2,1-3H3/b16-14-
- Stored Murcko scaffold
- c1ccc2c(c1)cc3[CH]NCCn32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.74
- 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 · 859823