Molecule card · MolClass #39843
24781110
24781110: 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
- 24781110Mitochondrial Fusion · compound_name
- MolClass ID
- 39843
- InChIKey
- JCQDVSOQERWERR-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=C(CSc2nc3nncc3(c(O)n2(c1ccc(cc1)Br)))N=C5C=CC(=CN45)Br
- Standard InChI
- InChI=1S/C20H12Br2N6O2S/c21-11-1-4-14(5-2-11)28-19(30)15-8-23-26-18(15)25-20(28)31-10-13-7-17(29)27-9-12(22)3-6-16(27)24-13/h1-9,30H,10H2
- Stored Murcko scaffold
- n1nc-2nc(SCC=3N=C4C=CC=CN4[CH]C3)n(cc2c1)-c5ccccc5
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
- 7
- 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
- 121.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 560.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.643
- 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 · 24781110