Molecule card · MolClass #51537
14738275
14738275: 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
- 14738275Mitochondrial Fusion · compound_name
- MolClass ID
- 51537
- InChIKey
- YWDBPOCLUIMCRE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCCN1c4nnc(NC(=O)c2cc(on2)c3ccc(cc3)Br)s4
- Standard InChI
- InChI=1S/C18H18BrN5O2S/c1-11-4-2-3-9-24(11)18-22-21-17(27-18)20-16(25)14-10-15(26-23-14)12-5-7-13(19)8-6-12/h5-8,10-11H,2-4,9H2,1H3,(H,20,21,25)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2noc(c2)-c3ccccc3)N4CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.688
- 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 · 14738275