Molecule card · MolClass #46384
864552
864552: 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
- 864552Mitochondrial Fusion · compound_name
- MolClass ID
- 46384
- InChIKey
- NEVMOMRLRQYLOS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nc3NC(CC(c1ccccc1)n3(n2))c4ccc(cc4)Cl)c5ccco5
- Standard InChI
- InChI=1S/C22H18ClN5O2/c23-16-10-8-14(9-11-16)17-13-18(15-5-2-1-3-6-15)28-22(24-17)26-21(27-28)25-20(29)19-7-4-12-30-19/h1-12,17-18H,13H2,(H2,24,25,26,27,29)
- Stored Murcko scaffold
- n1c(nn2c1NC(c3ccccc3)CC2c4ccccc4)N[CH]c5occc5
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.
- 863156#44820
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.864 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.492
- 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 · 864552