Molecule card · MolClass #49907
22411880
22411880: 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
- 22411880Mitochondrial Fusion · compound_name
- MolClass ID
- 49907
- InChIKey
- AYRBYASXVNWJMF-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)CCc1c(C)nc2cc(nn2(c1(C)))c3ccc(cc3)Cl)c4ccc5OCCOc5(c4)
- Standard InChI
- InChI=1S/C27H27ClN4O3/c1-16(20-6-10-24-25(14-20)35-13-12-34-24)30-27(33)11-9-22-17(2)29-26-15-23(31-32(26)18(22)3)19-4-7-21(28)8-5-19/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,30,33)
- Stored Murcko scaffold
- n1cc(cn2nc(cc12)-c3ccccc3)CC[CH]NCc4ccc5OCCOc5c4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.982 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.623
- 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 · 22411880