Molecule card · MolClass #44952
24817559
24817559: 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
- 24817559Mitochondrial Fusion · compound_name
- MolClass ID
- 44952
- InChIKey
- QGHXTFJRKKVKJP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C=C(C(=O)OCC)C(=O)N(NC(=O)c1ccc(cc1Cl)Cl)C=2(N)
- Standard InChI
- InChI=1S/C18H17Cl2N3O6/c1-3-28-17(26)11-8-12(18(27)29-4-2)16(25)23(14(11)21)22-15(24)10-6-5-9(19)7-13(10)20/h5-8H,3-4,21H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN2[CH]C=CC=C2
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.707
- 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 · 24817559