Molecule card · MolClass #51701
14730544
14730544: 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
- 14730544Mitochondrial Fusion · compound_name
- MolClass ID
- 51701
- InChIKey
- LNGPKGVQSMWPND-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)NC(=C(C#N)C12(CCCCC1))SCC(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C20H19BrN4OS/c21-14-6-4-13(5-7-14)17(26)12-27-19-16(11-23)20(8-2-1-3-9-20)15(10-22)18(24)25-19/h4-7,25H,1-3,8-9,12,24H2
- Stored Murcko scaffold
- S(C1=CC2(C=CN1)CCCCC2)C[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 443.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.024
- 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 · 14730544