Molecule card · MolClass #37036
14738200
14738200: 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
- 14738200Mitochondrial Fusion · compound_name
- MolClass ID
- 37036
- InChIKey
- KOIQELYDMNKNLV-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CCSc4cc(cc2c4(c(nn2(c1ccccc1))C3OCCS3))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H19N3O5S2/c1-27-17(24)7-9-29-16-12-14(23(25)26)11-15-18(16)19(20-28-8-10-30-20)21-22(15)13-5-3-2-4-6-13/h2-6,11-12,20H,7-10H2,1H3
- Stored Murcko scaffold
- n1c(c2ccccc2n1-c3ccccc3)C4OCCS4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.515 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.118
- 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 · 14738200