Molecule card · MolClass #43343
17513849
17513849: 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
- 17513849Mitochondrial Fusion · compound_name
- MolClass ID
- 43343
- InChIKey
- PMQGCFXOTZQZRF-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)c2cc3C(=O)CC(C)(C)Cc3(nc2(C1)))
- Standard InChI
- InChI=1S/C17H21NO2/c1-16(2)6-12-10(14(19)8-16)5-11-13(18-12)7-17(3,4)9-15(11)20/h5H,6-9H2,1-4H3
- Stored Murcko scaffold
- n1c2c(cc3[CH]CCCc13)[CH]CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.998
- 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 · 17513849