Molecule card · MolClass #45011
24831812
24831812: 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
- 24831812Mitochondrial Fusion · compound_name
- MolClass ID
- 45011
- InChIKey
- MENRJWVRGJKCQR-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NC(=O)c2c(N)sc1CCCCc12)C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C20H22N4O2S/c1-12-17(20(26)24(23(12)2)13-8-4-3-5-9-13)22-19(25)16-14-10-6-7-11-15(14)27-18(16)21/h3-5,8-9H,6-7,10-11,21H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- s1cc([CH]NC2=CNN([CH]2)c3ccccc3)c4c1CCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.61
- 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 · 24831812