Molecule card · MolClass #45249
859097
859097: 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
- 859097Mitochondrial Fusion · compound_name
- MolClass ID
- 45249
- InChIKey
- ZKZVDUCXMUNQAC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC3C(=O)N(Cc2cccc(c2)C(=O)O)C(=O)S3
- Standard InChI
- InChI=1S/C18H16N2O4S/c1-11-5-7-14(8-6-11)19-15-16(21)20(18(24)25-15)10-12-3-2-4-13(9-12)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)
- Stored Murcko scaffold
- S1[CH]N([CH]C1Nc2ccccc2)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.
- 14741142#44886
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.029
- 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 · 859097