Molecule card · MolClass #45614
7969858
7969858: 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
- 7969858Mitochondrial Fusion · compound_name
- MolClass ID
- 45614
- InChIKey
- YNVDDUSXDREWBL-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(NC(=O)N1c2ccc(cc2)Cl)N3CCOCC3
- Standard InChI
- InChI=1S/C14H14ClN3O3/c15-10-1-3-11(4-2-10)18-13(19)9-12(16-14(18)20)17-5-7-21-8-6-17/h1-4,9H,5-8H2,(H,16,20)
- Stored Murcko scaffold
- O1CCN(C2=C[CH]N([CH]N2)c3ccccc3)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 7969858