Molecule card · MolClass #44154
17514112
17514112: 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
- 17514112Mitochondrial Fusion · compound_name
- MolClass ID
- 44154
- InChIKey
- PEKLBBLTPDWNAA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N3C(=O)CC(NNC(=O)c2cccs2)C3(=O)
- Standard InChI
- InChI=1S/C16H15N3O4S/c1-23-11-5-2-4-10(8-11)19-14(20)9-12(16(19)22)17-18-15(21)13-6-3-7-24-13/h2-8,12,17H,9H2,1H3,(H,18,21)
- Stored Murcko scaffold
- s1cccc1[CH]NNC2[CH]N([CH]C2)c3ccccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.111
- 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 · 17514112