Molecule card · MolClass #52349
861729
861729: 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
- 861729Mitochondrial Fusion · compound_name
- MolClass ID
- 52349
- InChIKey
- KHMOANOOPDOELL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)c3nc4ccccc4(nc3(C(C#N)C(=O)OC2CCCCC2))
- Standard InChI
- InChI=1S/C23H28N4O3/c1-15-13-27(14-16(2)29-15)22-21(25-19-10-6-7-11-20(19)26-22)18(12-24)23(28)30-17-8-4-3-5-9-17/h6-7,10-11,15-18H,3-5,8-9,13-14H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2nc(c1N3CCOCC3)C[CH]OC4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.654
- 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 · 861729