Molecule card · MolClass #51837
14725985
14725985: 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
- 14725985Mitochondrial Fusion · compound_name
- MolClass ID
- 51837
- InChIKey
- KLRQIRDBMCPPSR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n4nnnc4(C(c1ccc(cc1)Cl)N(Cc2cccnc2)Cc3ccco3)
- Standard InChI
- InChI=1S/C23H25ClN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4-14,21H,15-16H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)C(c2ccccc2)N(Cc3occc3)Cc4cnccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.938 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.333
- 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 · 14725985