Molecule card · MolClass #38043
7965540
7965540: 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
- 7965540Mitochondrial Fusion · compound_name
- MolClass ID
- 38043
- InChIKey
- NCOIMZZTFNABAS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(CCSC)NC(=O)Cn3ncc2C(=O)Oc1ccc(C)cc1c23
- Standard InChI
- InChI=1S/C19H21N3O5S/c1-11-4-5-15-12(8-11)17-13(18(24)27-15)9-20-22(17)10-16(23)21-14(6-7-28-3)19(25)26-2/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,21,23)
- Stored Murcko scaffold
- n1cc2[CH]Oc3ccccc3-c2[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.916
- 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 · 7965540