Molecule card · MolClass #46496
3716055
3716055: 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
- 3716055Mitochondrial Fusion · compound_name
- MolClass ID
- 46496
- InChIKey
- NCICBKOUGMFPRX-UHFFFAOYSA-N
- Canonical SMILES
- Cn4c5ccccc5(c3cc(C(=O)OCC(=O)N2CC(=O)Nc1ccccc12)sc34)
- Standard InChI
- InChI=1S/C22H17N3O4S/c1-24-16-8-4-2-6-13(16)14-10-18(30-21(14)24)22(28)29-12-20(27)25-11-19(26)23-15-7-3-5-9-17(15)25/h2-10H,11-12H2,1H3,(H,23,26)
- Stored Murcko scaffold
- O([CH]c1sc2[nH]c3ccccc3c2c1)C[CH]N4c5ccccc5N[CH]C4
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
- 6
- 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
- 108.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.339
- 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 · 3716055