Molecule card · MolClass #47044
24808769
24808769: 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
- 24808769Mitochondrial Fusion · compound_name
- MolClass ID
- 47044
- InChIKey
- TZLQLUFEFRUYBI-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(CC(=O)Nc2nc1CC(C)(C)CC(=O)c1s2)c3
- Standard InChI
- InChI=1S/C18H20N2O3S/c1-18(2)9-13-16(14(21)10-18)24-17(19-13)20-15(22)8-11-5-4-6-12(7-11)23-3/h4-7H,8-10H2,1-3H3,(H,19,20,22)
- Stored Murcko scaffold
- n1c(sc2[CH]CCCc12)N[CH]Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.243
- 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 · 24808769