Molecule card · MolClass #40173
22400566
22400566: 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
- 22400566Mitochondrial Fusion · compound_name
- MolClass ID
- 40173
- InChIKey
- BPZBBZLBKBIZKG-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc1c(ncnc12)NNC(=O)c3ccccc3Cl
- Standard InChI
- InChI=1S/C13H11ClN6O/c1-20-12-9(6-17-20)11(15-7-16-12)18-19-13(21)8-4-2-3-5-10(8)14/h2-7H,1H3,(H,19,21)(H,15,16,18)
- Stored Murcko scaffold
- n1cc2c(ncnc2NN[CH]c3ccccc3)[nH]1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.719 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.085
- 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 · 22400566