Molecule card · MolClass #47732
864788
864788: 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
- 864788Mitochondrial Fusion · compound_name
- MolClass ID
- 47732
- InChIKey
- KGCBYKIMDOLQAS-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c5c(N=CN2(CCCN1CCOCC1))oc(c3ccccc3)c5(c4ccccc4)
- Standard InChI
- InChI=1S/C25H26N4O2/c26-24-22-21(19-8-3-1-4-9-19)23(20-10-5-2-6-11-20)31-25(22)27-18-29(24)13-7-12-28-14-16-30-17-15-28/h1-6,8-11,18,26H,7,12-17H2
- Stored Murcko scaffold
- N1=CN([CH]c2c1oc(-c3ccccc3)c2-c4ccccc4)CCCN5CCOCC5
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
- 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
- 65.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.045
- 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 · 864788