Molecule card · MolClass #39413
17514339
17514339: 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
- 17514339Mitochondrial Fusion · compound_name
- MolClass ID
- 39413
- InChIKey
- ZQQSBASMDWAFGY-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)C(=O)NCC2OCCN2(C(=O)c1ccc(cc1)Cl))OC
- Standard InChI
- InChI=1S/C17H22ClN3O6/c1-25-14(26-2)10-20-16(23)15(22)19-9-13-21(7-8-27-13)17(24)11-3-5-12(18)6-4-11/h3-6,13-14H,7-10H2,1-2H3,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- O1CN([CH]c2ccccc2)CC1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.441
- 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 · 17514339