Molecule card · MolClass #38995
22411686
22411686: 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
- 22411686Mitochondrial Fusion · compound_name
- MolClass ID
- 38995
- InChIKey
- HAPYPZUZLBRJOD-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNc1nc3c(nnn3(c2ccccc12))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C19H18ClN5O/c1-26-12-4-11-21-18-15-5-2-3-6-16(15)25-19(22-18)17(23-24-25)13-7-9-14(20)10-8-13/h2-3,5-10H,4,11-12H2,1H3,(H,21,22)
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.833 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.733
- 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 · 22411686