Molecule card · MolClass #38584
17511892
17511892: 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
- 17511892Mitochondrial Fusion · compound_name
- MolClass ID
- 38584
- InChIKey
- LQQOBBBJCBSRCF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[n+]3nc(CNc1ccc(cc1)Cl)n2CCCCCc23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C22H23Cl2N4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1
- Stored Murcko scaffold
- n1c(n2c([n+]1C[CH]c3ccccc3)CCCCC2)CNc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.228
- 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 · 17511892