Molecule card · MolClass #49895
22413709
22413709: 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
- 22413709Mitochondrial Fusion · compound_name
- MolClass ID
- 49895
- InChIKey
- VTMMVYNXENQRBB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)C2CC(=NN2(C(N)=S))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C19H20BrN3S/c1-12(2)13-3-5-15(6-4-13)18-11-17(22-23(18)19(21)24)14-7-9-16(20)10-8-14/h3-10,12,18H,11H2,1-2H3,(H2,21,24)
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)CC1c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 73.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.786
- 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 · 22413709