Molecule card · MolClass #45519
17511775
17511775: 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
- 17511775Mitochondrial Fusion · compound_name
- MolClass ID
- 45519
- InChIKey
- NBBCDHNHLILOSC-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)C(C(=O)C1)C2c3ccccc3(CCN2(C(=O)CCl))
- Standard InChI
- InChI=1S/C18H20ClNO3/c1-11-8-14(21)17(15(22)9-11)18-13-5-3-2-4-12(13)6-7-20(18)16(23)10-19/h2-5,11,17-18H,6-10H2,1H3
- Stored Murcko scaffold
- [N]1CCc2ccccc2C1C3[CH]CCC[CH]3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.81 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.296
- 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 · 17511775