Molecule card · MolClass #44958
14744609
14744609: 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
- 14744609Mitochondrial Fusion · compound_name
- MolClass ID
- 44958
- InChIKey
- KJQKTIRRGCJJJQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(cnc(NC(=O)COC(=O)C(CCSC)NC(=O)c1ccco1)c2Cl)Cl
- Standard InChI
- InChI=1S/C18H19Cl2N3O5S/c1-10-11(19)8-21-16(15(10)20)23-14(24)9-28-18(26)12(5-7-29-2)22-17(25)13-4-3-6-27-13/h3-4,6,8,12H,5,7,9H2,1-2H3,(H,22,25)(H,21,23,24)
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]CN[CH]c2occc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 460.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 14744609