Molecule card · MolClass #43597
22407510
22407510: 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
- 22407510Mitochondrial Fusion · compound_name
- MolClass ID
- 43597
- InChIKey
- ZWTGATAQEOJGCE-QFIPXVFZSA-N
- Canonical SMILES
- CC(C)C(NC(=O)Cc1ccccc1)C(=O)OCC3=CC(=O)N4c2ccccc2SC4(=N3)
- Standard InChI
- InChI=1S/C24H23N3O4S/c1-15(2)22(26-20(28)12-16-8-4-3-5-9-16)23(30)31-14-17-13-21(29)27-18-10-6-7-11-19(18)32-24(27)25-17/h3-11,13,15,22H,12,14H2,1-2H3,(H,26,28)/t22-/m0/s1
- Stored Murcko scaffold
- N1=C2Sc3ccccc3N2[CH]C=C1CO[CH]CN[CH]Cc4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.524 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.056
- 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 · 22407510