Molecule card · MolClass #48585
24805655
24805655: 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
- 24805655Mitochondrial Fusion · compound_name
- MolClass ID
- 48585
- InChIKey
- GJZLSTBDIMNAKD-ZZEZOPTASA-N
- Canonical SMILES
- COc3ccc(CCN2C(=O)CSC2(=NNC(=O)c1cccs1))cc3(OC)
- Standard InChI
- InChI=1S/C18H19N3O4S2/c1-24-13-6-5-12(10-14(13)25-2)7-8-21-16(22)11-27-18(21)20-19-17(23)15-4-3-9-26-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,23)/b20-18-
- Stored Murcko scaffold
- N(N[CH]c1sccc1)=C2SC[CH]N2CCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.203
- 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 · 24805655