Molecule card · MolClass #45463
844704
844704: 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
- 844704Mitochondrial Fusion · compound_name
- MolClass ID
- 45463
- InChIKey
- LTVKKSZZJPMCKC-JXAWBTAJSA-N
- Canonical SMILES
- CCN2C(=O)CC(C(=O)NC)SC2(=Nc1cc(c(O)c(c1)Cl)Cl)
- Standard InChI
- InChI=1S/C14H15Cl2N3O3S/c1-3-19-11(20)6-10(13(22)17-2)23-14(19)18-7-4-8(15)12(21)9(16)5-7/h4-5,10,21H,3,6H2,1-2H3,(H,17,22)/b18-14-
- Stored Murcko scaffold
- [N]1[CH]CCSC1=Nc2ccccc2
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
- 107.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.554
- 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 · 844704