Molecule card · MolClass #45010
24790550
24790550: 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
- 24790550Mitochondrial Fusion · compound_name
- MolClass ID
- 45010
- InChIKey
- IPSWKGQPGCYNLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN(C(=O)c1csnn1)c3cccc2CCCCc23)NC4CCCC4
- Standard InChI
- InChI=1S/C20H24N4O2S/c25-19(21-15-8-2-3-9-15)12-24(20(26)17-13-27-23-22-17)18-11-5-7-14-6-1-4-10-16(14)18/h5,7,11,13,15H,1-4,6,8-10,12H2,(H,21,25)
- Stored Murcko scaffold
- n1nc(cs1)[CH]N(c2cccc3c2CCCC3)C[CH]NC4CCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.53
- 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 · 24790550