Molecule card · MolClass #39121
24823982
24823982: 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
- 24823982Mitochondrial Fusion · compound_name
- MolClass ID
- 39121
- InChIKey
- RAENIUUXGUSKDC-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCN4N=C(SCC(=O)Nc2nc1ccccc1s2)SC4(=N3)
- Standard InChI
- InChI=1S/C15H13N5O2S3/c21-11-6-3-7-20-14(18-11)25-15(19-20)23-8-12(22)17-13-16-9-4-1-2-5-10(9)24-13/h1-2,4-5H,3,6-8H2,(H,16,17,22)
- Stored Murcko scaffold
- N=1[CH]CCCN2N=C(SC12)SC[CH]Nc3nc4ccccc4s3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.661
- 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 · 24823982