Molecule card · MolClass #46307
17407912
17407912: 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
- 17407912Mitochondrial Fusion · compound_name
- MolClass ID
- 46307
- InChIKey
- RLSWHNDIGCWNCD-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NC(=O)c1ccccc1)N2CCOCC2
- Standard InChI
- InChI=1S/C12H15N3O2/c13-12(15-6-8-17-9-7-15)14-11(16)10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14,16)
- Stored Murcko scaffold
- O1CCN([CH]N[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.
- 3717376#45754
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 17407912