Molecule card · MolClass #45148
7966612
7966612: 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
- 7966612Mitochondrial Fusion · compound_name
- MolClass ID
- 45148
- InChIKey
- BXYGWKARWLDVDP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(cc2(NC(=O)c1ccc(o1)Br))c4nn3c(C)nnc3s4
- Standard InChI
- InChI=1S/C16H12BrN5O2S/c1-8-3-4-10(15-21-22-9(2)19-20-16(22)25-15)7-11(8)18-14(23)12-5-6-13(17)24-12/h3-7H,1-2H3,(H,18,23)
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3cccc(c3)N[CH]c4occc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.056
- 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 · 7966612