Molecule card · MolClass #44276
862282
862282: 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
- 862282Mitochondrial Fusion · compound_name
- MolClass ID
- 44276
- InChIKey
- DPVMPIVJZJFLDH-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)Nc2nc3NC(CC(c1ccccc1Cl)n3(n2))c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C21H22ClN5O3/c1-29-12-19(28)24-20-25-21-23-17(13-7-9-14(30-2)10-8-13)11-18(27(21)26-20)15-5-3-4-6-16(15)22/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,25,26,28)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.885 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.472
- 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 · 862282