Molecule card · MolClass #40181
849804
849804: 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
- 849804Mitochondrial Fusion · compound_name
- MolClass ID
- 40181
- InChIKey
- WNERHBIETUAATP-PTNGSMBKSA-N
- Canonical SMILES
- CN2C(=CC(=O)c1ccco1)c3ccccc3(CC2(C)(C))
- Standard InChI
- InChI=1S/C18H19NO2/c1-18(2)12-13-7-4-5-8-14(13)15(19(18)3)11-16(20)17-9-6-10-21-17/h4-11H,12H2,1-3H3/b15-11-
- Stored Murcko scaffold
- o1cccc1[CH]C=C2NCCc3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.925
- 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 · 849804