Molecule card · MolClass #38018
22412989
22412989: 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
- 22412989Mitochondrial Fusion · compound_name
- MolClass ID
- 38018
- InChIKey
- TYFSGHQDPBJVHZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nn1cnnc1)c2ccc(Br)s2
- Standard InChI
- InChI=1S/C7H5BrN4OS/c8-6-2-1-5(14-6)7(13)11-12-3-9-10-4-12/h1-4H,(H,11,13)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]c2sccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.111 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.49
- 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 · 22412989