Molecule card · MolClass #40189
858845
858845: 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
- 858845Mitochondrial Fusion · compound_name
- MolClass ID
- 40189
- InChIKey
- XRGCKGQDXUFGKO-FUMNGEBKSA-N
- Canonical SMILES
- CC(=O)C2C1C(=O)N(C(=O)C1C3c4ccccc4(C=CN23))c5cccc(c5)Cl
- Standard InChI
- InChI=1S/C22H17ClN2O3/c1-12(26)19-17-18(20-16-8-3-2-5-13(16)9-10-24(19)20)22(28)25(21(17)27)15-7-4-6-14(23)11-15/h2-11,17-20H,1H3/t17-,18+,19+,20-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3CN4C=Cc5ccccc5C4C3[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.156
- 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 · 858845