Molecule card · MolClass #46821
17412859
17412859: 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
- 17412859Mitochondrial Fusion · compound_name
- MolClass ID
- 46821
- InChIKey
- VYOJOGZJAJGJEU-GDNBJRDFSA-N
- Canonical SMILES
- COc3ccccc3(C=C2C(=O)N=C(NNC(=O)c1cccc(c1)Br)S2)
- Standard InChI
- InChI=1S/C18H14BrN3O3S/c1-25-14-8-3-2-5-11(14)10-15-17(24)20-18(26-15)22-21-16(23)12-6-4-7-13(19)9-12/h2-10H,1H3,(H,21,23)(H,20,22,24)/b15-10-
- Stored Murcko scaffold
- N=1[CH]C(SC1NN[CH]c2ccccc2)=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.592
- 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 · 17412859