Molecule card · MolClass #49577
24792862
24792862: 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
- 24792862Mitochondrial Fusion · compound_name
- MolClass ID
- 49577
- InChIKey
- XLWKLZJJUBLVLS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3csc4N=C5c6ccccc6(C(NCCCN2CCOCC2)=NN5(C(=O)c34))
- Standard InChI
- InChI=1S/C27H27N5O2S/c1-18-7-9-19(10-8-18)22-17-35-26-23(22)27(33)32-25(29-26)21-6-3-2-5-20(21)24(30-32)28-11-4-12-31-13-15-34-16-14-31/h2-3,5-10,17H,4,11-16H2,1H3,(H,28,30)
- Stored Murcko scaffold
- N=1c2scc(-c3ccccc3)c2[CH]N4N=C(NCCCN5CCOCC5)c6ccccc6C14
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
- 7
- 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
- 97.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.826
- 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 · 24792862