Molecule card · MolClass #43537
22415477
22415477: 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
- 22415477Mitochondrial Fusion · compound_name
- MolClass ID
- 43537
- InChIKey
- ZVGLSKOOEGXKKZ-UHFFFAOYSA-N
- Canonical SMILES
- N=C2N=C(Nc1ccc(cc1)Br)c3ccccc23
- Standard InChI
- InChI=1S/C14H10BrN3/c15-9-5-7-10(8-6-9)17-14-12-4-2-1-3-11(12)13(16)18-14/h1-8H,(H2,16,17,18)
- Stored Murcko scaffold
- N=1[CH]c2ccccc2C1Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.116
- 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 · 22415477