Molecule card · MolClass #36425
14742273
14742273: 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
- 14742273Mitochondrial Fusion · compound_name
- MolClass ID
- 36425
- InChIKey
- QUANLPDNWDCGIB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c2NC(NC(=O)c2(c(C)s1))c3ccc(cc3)N(C)C
- Standard InChI
- InChI=1S/C18H21N3O3S/c1-5-24-18(23)15-14-13(10(2)25-15)17(22)20-16(19-14)11-6-8-12(9-7-11)21(3)4/h6-9,16,19H,5H2,1-4H3,(H,20,22)
- Stored Murcko scaffold
- s1cc2[CH]NC(Nc2c1)c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.125
- 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 · 14742273