Molecule card · MolClass #51474
14741275
14741275: 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
- 14741275Mitochondrial Fusion · compound_name
- MolClass ID
- 51474
- InChIKey
- LBQKOQJIMBHDDB-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)N(Cc1ccccc1)C(=O)c4c5(nc(Oc2ccc3OCOc3(c2))n4(C))
- Standard InChI
- InChI=1S/C21H18N4O5/c1-23-17-18(22-20(23)30-14-8-9-15-16(10-14)29-12-28-15)24(2)21(27)25(19(17)26)11-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]N([CH]c2[nH]c(nc12)Oc3ccc4OCOc4c3)Cc5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.019
- 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 · 14741275