Molecule card · MolClass #48024
848949
848949: 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
- 848949Mitochondrial Fusion · compound_name
- MolClass ID
- 48024
- InChIKey
- USCQBCSSSNISFB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C2=C(C)CC(C)(C)NC2(=O)
- Standard InChI
- InChI=1S/C16H21NO3/c1-10-9-16(2,3)17-15(18)14(10)11-6-7-12(19-4)13(8-11)20-5/h6-8H,9H2,1-5H3,(H,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)C=2[CH]NCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.294
- 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 · 848949