Molecule card · MolClass #44202
863687
863687: 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
- 863687Mitochondrial Fusion · compound_name
- MolClass ID
- 44202
- InChIKey
- FALZFTDAIQGTOG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc1ccccc1)Nc3nc4NC(=O)CC(c2ccc(cc2)Cl)n4(n3)
- Standard InChI
- InChI=1S/C20H18ClN5O2/c21-15-9-7-14(8-10-15)16-12-18(28)23-20-24-19(25-26(16)20)22-17(27)11-6-13-4-2-1-3-5-13/h1-5,7-10,16H,6,11-12H2,(H2,22,23,24,25,27,28)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)N[CH]CCc4ccccc4
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.
No other molecules currently have this stored 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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.04
- 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 · 863687