Molecule card · MolClass #51240
17387164
17387164: 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
- 17387164Mitochondrial Fusion · compound_name
- MolClass ID
- 51240
- InChIKey
- QKKQANBQYRPLBU-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccc2ccccc2(c1))C(=O)NNC(NC(=O)c3ccco3)=S
- Standard InChI
- InChI=1S/C19H17N3O4S/c1-12(26-15-9-8-13-5-2-3-6-14(13)11-15)17(23)21-22-19(27)20-18(24)16-7-4-10-25-16/h2-12H,1H3,(H,21,23)(H2,20,22,24,27)
- Stored Murcko scaffold
- o1cccc1[CH]N[CH]NN[CH]COc2ccc3ccccc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.325
- 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 · 17387164