Molecule card · MolClass #47230
24813026
24813026: 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
- 24813026Mitochondrial Fusion · compound_name
- MolClass ID
- 47230
- InChIKey
- XNEPDLOZYPQVLD-KNTRCKAVSA-N
- Canonical SMILES
- COc2ccc3OC(=NNC(=O)c1cccs1)C(=Cc3(c2))C(N)=O
- Standard InChI
- InChI=1S/C16H13N3O4S/c1-22-10-4-5-12-9(7-10)8-11(14(17)20)16(23-12)19-18-15(21)13-3-2-6-24-13/h2-8H,1H3,(H2,17,20)(H,18,21)/b19-16+
- Stored Murcko scaffold
- N(N[CH]c1sccc1)=C2Oc3ccccc3C=C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.832
- 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 · 24813026